Pauli's exclusion Principle states that no two electrons in the same atom deserve to have identical values because that all four of your quantum numbers. In other words, (1) no more than two electrons deserve to occupy the very same orbital and (2) 2 electrons in the very same orbital must have opposite spins (Figure 46(i) and (ii)).

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Figure 46. Electron spin and magnetic moment. (i) electron pairs with opposite spins cancel out magnetic moments, (ii) electron pair in an orbit cannot have parallel spins (Pauli's exclusion principle), (iii, iv and v): randomly oriented electrons do not result in net magnetism, (vii, viii and ix): electron parallel come an used field cause net magnetic moment.


In general, opposing spins (proton +1/2 and neutron −1/2) of the proton and also the neutron cancel the magnetic field. In details cases, such as hydrogen atom or certain isotopes, nuclear magnetic moment may be significant. Return electron turn generates magnetic momentum, opposing spins the the two electrons in the very same orbital cancel out their magnetic momentum with no residual magnetic momentum. Atoms v unpaired electron spinning in the exact same direction contain net magnetic moments and also are weakly attractive to magnets. The all at once magnetic task depends upon the alignment of their unpaired electrons. If they exhibit random activity (Figure 46(iii–v)), there will be no net magnetic moment. However, if the unpaired electrons are parallel to the same direction, the corpuscle exhibit magnetic moment.


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Resin Restorative Materials


B.W. Darvell DSc CChem CSci FRSC FIM FSS FADM, in materials Science for Dentistry (Tenth Edition), 2018

•5.3 Singlet states

Now, electrons are usually paired in their molecular orbitals and, follow to the Pauli exemption principle, their spins need to be anti-parallel, the is, in the opposite directions. This is recognized as a singlet state (S). As soon as radiation is absorbed to encourage an electron, the rotate of the excited electron is conserved – the exact same as it was in the soil state (because the simultaneous readjust of both digital energy and spin is forbidden follow to the quantum number rules). The an outcome is referred to as an excited singlet state (S2 in Fig. 5.2). This conserved spin permits the prepared return of the electron come its previous state (S1) through a fluorescent emission because it can, the course, re-enter the original orbital there is no breaking the Pauli exclusion principle.


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Magnetic Resonance Imaging Diagnostics that Human brain Disorders


Madan Kaila, Rakhi Kaila, in Quantum Magnetic Resonance Imaging Diagnostics that Human brain Disorders, 2010

3.1.5.3 the contrary of Spins under Exchange (The parity Principle) <10> (Figure 3.6(f))

When there room two corpuscle of different varieties in one ensemble, both an are and rotate labels may be exchanged. This is referred to as Pauli's exclusion principle. Utilizing the spherical coordinate frame of recommendation (r, θ, φ), i beg your pardon describes room and spin of the two particles, one can break the state role in space. One may say either r=−r, or r=r, however θ=πθ and φ=π+φ. Therefore, under exchange, the radial part remains unchanged; in contrast, the angular-momentum (spin) component becomes antisymmetric under exchange.


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Biopolymers-graphene oxide nanoplatelets composites with enhanced conductivity and also biocompatibility suitable for tissue design applications


Biswadeep Chaudhuri, in Fullerens, Graphenes and also Nanotubes, 2018

12.4 features of Graphene

Graphene own properties various from any kind of other carbon molecule, such as benzene and also other allotropies. With such properties, graphene has noted advantages in TE and also in other fields such together cancer therapy and drug delivery. The noble properties, together as electrical conductivity, elasticity, dielectric constant, surface ar charge, and adsorption the protein and also low molecular load substances, favors stem cells differentiation, and also neural or myoblast cells proliferation (Feng and Liu, 2011; Ryu and also Kim, 2013; Wheeler, 2013; Utesch et al., 2011).

12.4.1 Electroconductivity that Graphene

Electrical conductivity the graphene is because of sp2-hybridized carbon atoms. Three of the external carbon atoms kind sigma binding with bordering three electrons. The remaining one electron develops a π bond. In accordance through the Pauli exclusion principle, the outermost shells the the C-atoms space filled. σ-bond develops solid and stable bonds. In the π bond, only fifty percent of every C-atom p-orbital is filled. The electrical conductivity the graphene arises due to such bond formation.

12.4.2 Adsorption the Proteins and Low Molecular load Substances

Graphene has the distinct property that have the right to be made use of for tissue engineering; its capacity to adsorb protein and also low molecular weight chemicals. In order come either thrive or communicate with surrounding cells (Feng and Liu, 2011; Ryu and also Kim, 2013; Wheeler, 2013; Utesch et al., 2011), cells secrete miscellaneous substances. Together substances room adsorbed onto the graphene surface and impact cell proliferation and also differentiation.

12.4.3 Graphene disclosure Mesenchymal Stem cells Interaction

Kalbacova and coworkers (2010) verified that graphene-based substrates effectively promote person mesenchymal stem cells (hMSCs). Your study, based on MSCs adhesion and proliferation, demonstrated that MSCs proliferated much far better when cultured ~ above graphene films, contrasted to various other substrates (Kalbacova et al., 2010). Although graphene is generally hydrophobic in nature, other parameters in mix such as surface chemistry, nanoroughness and also texture, develop a favorable platform for the MSCs to grow better. To move attachment requires physicochemical linkages in between the cells (MSCs) and also the graphene surface ar through ionic pressures or adsorption of any conditioning molecules such as proteins. Furthermore, differentiation of computer mouse skeletal myoblasts cell (Levy-Mishali et al., 2009) was carried out ~ above graphene-based substrates and also these cell grew far better on GO since of their nanostructural features and also important physicochemical properties.


E.H. Ivanova, in Encyclopedia that Analytical scientific research (Second Edition), 2005

Atomic Structure and also Spectra

For a solid absorption that electromagnetic radiation the lower energy state of the analyte atom need to be very populated and also all selection rules must be observed. In order to research these criteria, both power states affiliated in the change of the atom need to be known. The upper energy state is not recognized for all elements, but even in such situations important conclusions might be drawn from the spectral term of the lower energy state, which is typically the soil state that the atoms. Therefore, the source of the electronic configuration of the atoms will certainly be discussed.


The distribution of electrons in one atom is administrate by two atom-building principles:

(a)

The orbitals (energy levels) are lived in in order of raising orbital energy.

(b)

All electrons in one atom should be present in a various microstate, i.e., the electrons should be distinguishable at least in one of their quantum number (Pauli's exemption principle).


The major quantum number n specifies the covering in i m sorry the electron is located; the maximum number of electrons taken increase in a covering is 2n2. Within the shell the electrons reside in orbitals of various symmetry, defined by the angular inert quantum number l, which have the right to take worths of 0, 1, 2,…, n. One orbital have the right to accommodate increase to two electrons having opposite spins. Each of the electrons is characterized by the inside quantum number j that deserve to take values of l±1/2.


The basic atom-building values (a) and (b) are supplemented by rule that depend on the magnetic and chemical actions of the elements:

(c)

The special security of the electronic configuration the the noble (inert) gases allows the category of electrons into two main groups: main point electrons, current in a noble gas shell, and also valence electrons, existing in subshells. Core electrons are not involved in chemistry reactions and also do not contribute to the generation of spectroscopic terms, which means that the elucidation of digital configurations is greatly simplified, e.g.,

(d)

The special security of the half-filled and totally filled d and f subshells has actually the an effect that the configurations guess by the rules (a) and also (b) just are less stable than the configuration predicted by the supplementary preeminence (d):
ZSymbolElectron configurationNmsE1 (eV)D0 (eV)
3Li1s22s125.3923.46
4Be2s219.3224.51
5B2s22p168.2988.38
11Na3s125.1392.65
12Mg3s217.6463.76
13Al3s23p165.9865.31
14Si3s23p2158.1518.29
15P3s23p32010.496.21
19K4s124.3412.89
20Ca4s216.1134.17
21Sc3d14s2106.547.06
22Ti3d24s2456.826.97
23V3d34s21206.744.45
24Cr3d54s15046.7664.45
25Mn3d54s22527.4354.18
26Fe3d64s22107.8704.05
27Co3d74s22407.863.99
28Ni3d84s2457.6353.96
29Cu3d104s227.7262.79
30Zn3d104s219.394104s24p165.9993.66
32Ge3d104s24p2157.8996.83
33As3d104s24p3209.814.99
34Se3d104s24p4159.7524.82
37Rb5s124.1772.65
38Sr5s215.6954.41
39Y4d15s2106.387.46
40Zr4d25s2456.848.04
41Nb4d45s14206.888.00
42Mo4d55s15047.0995.81
43Tc4d55s22527.28
44Ru4d75s12407.375.48
45Rh4d85s1907.464.20
46Pd4d1018.343.95
47Ag4d105s127.5762.28
48Cd4d105s218.9932.44
49In4d105s25p165.786105s25p2157.3445.51
51Sb4d105s25p3208.6414.50
52Te4d105s25p4159.0093.90
55Cs6s123.8942.31
56Ba6s215.2126.21
57La5d16s2105.5778.28
59Pr4f36s23645.427.82
60Nd4f46s210015.497.29
62Sm4f66s230035.635.85
63Eu4f76s234325.674.99
64Gd4f75d16s2343206.147.46
65Tb4f96s220025.857.39
66Dy4f106s210015.936.29
67Ho4f116s23646.026.33
68Er4f126s2916.106.37
69Tm4f136s2146.185.20
70Yb4f146s216.2544.12
71Lu4f145d16s2105.4267.03
72Hf4f145d26s2457.08.31
73Ta4f145d36s21207.898.28
74W4f145d46s22107.986.96
75Re4f145d56s22527.886.50
76Os4f145d66s22108.76.20
77Ir4f145d76s21209.14.30
78Pt4f145d96s1209.04.09
79Au4f145d106s129.2252.30
80Hg4f145d106s2110.442.29
81Tl4f145d106s26p166.108
82Pb4f145d106s26p2157.4163.96
83Bi4f145d106s26p3207.2893.50
92U5f36d17s136407.87

Elements with resonance lines in between 193.70 nm (As) and 852.11 mm (Cs) and also characteristic concentration c1%−1 to be selected. Z is the number of electrons, Nms the variety of microstates, E1 the very first ionization energy, and D0 the bond dissociation power of the equivalent monoxide MO.


(a)

The resonance line, i.e., the line due to the transition between the soil state and the lowest excited state, need to be positioned within the spectral variety of standard atomic absorb spectrometers (190–860 nm).

(b)

The properties concentration, i.e., the concentration yielding 1% absorb (or 0.0044 absorbance), need to be lower than 100 mg l−1.


The excitation energies of the noble gases, the halogens, and sulfur space so high that the equivalent resonance lines are located in the vacuum ultraviolet (UV) region, whereby oxygen intensively absorbs. In some situations this nonspecific absorption have the right to be reduced by the usage of a shielding gas (e.g., Ar or N2).

The facets can be classified into four spectrochemical teams on the communication of E1 and D0: (a) E1≥7.0 and also D0≤4.2; (b) E1≤7.0 and also D0≤4.2; (c) E1≤7.0 and also D0≥4.2, and (d) E1≥7.0 and also D0≥4.2.

The number of microstates Nms result from the matching electron configuration varies in between one for electron configurations v closed valence shells and also 34320 for Gd. Nms deserve to serve together a measure up of the complexity of the atomic absorption (and emission) spectra. An element with a huge number that microstates likewise has a large number of spectroscopic terms and also atomic lines, because of the numerous different term combine possible.

According to the an option rules, transitions are permitted for i m sorry the angular inert quantum number l increases by one unit, while the primary quantum number can adjust by any type of amount. The allowed transitions the the electrons have the right to be compiled in term collection in i m sorry the primary quantum number n comes before the ax symbol as a number. The collection in which l=0, 1, 2, 3 are designed by the letters s, p, d, f. V the spin of the electrons and the connected magnetic field, splitting of the power levels takes place, explained by the inside quantum number j, which results in a fine multiplet structure of the spectral lines.


The energy levels have the right to only absorb well-defined quantities of energy, i.e., they room quantized follow to the the opposite rules. The many stable digital configuration of one atom that has actually the lowest power is the ground state. For example, the digital configuration the the salt atom is 1s22s22p63s1 (ground state with power E0). The change between the 3s orbital and a ns orbital deserve to be realized by absorption of irradiate of identify wavelength, as illustrated in the partial hatchet (Grotrian) diagram of sodium displayed in figure 1. Because that the sake of clarity, plenty of of the upper-state transitions are omitted.


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Guilherme Bresciani, ... Haver González-Gallego, in developments in Clinical Chemistry, 2015

1 Introduction

During the last couple of decades, researchers in biochemistry, biology, chemistry, and also physiology have actually studied the self-regulating modulation of the bioenergetics of aerobes, i.e., “oxidative stress.” The growing interest in this phenomenon is due to the peculiar attributes presented by oxidative tension that change the means we consciousness this crucial molecule, oxygen (O2). O2 is crucial for aerobic survive in our oxygen-rich atmosphere has played a significant role in aerobic evolution as result of its unique properties together the final electron agree of the mitochondrial electron move chain (ETC) <1>. Without O2, biology would have actually been unable to evolve into more complicated multicellular life forms. Bioenergetics would certainly be decreased and less effective, thus directly affecting reproduction and dampening propagation the varieties and species.

Nevertheless, O2 metabolism likewise presented aerobes through a challenge. The is famed that an ext than 90% that the body's O2 is spend by the and so on in mitochondria <2>. O2 palliation is, however, complex, i.e., the molecule has actually two parallel spinning unpaired electron in that is outermost orbit <3>. According to Pauli's exclusion Principle, that is difficult to reduce O2 in one step. Consequently, it experience a one-electron reduction to create the an initial free radical found in aerobes, the superoxide anion (O2•−) <4>. Intermediates in the O2 reduction process are called complimentary radicals—molecules that contain an unpaired electron (radical) and are capable of independent existence (free) <3>. Complimentary radicals obtained from O2 management are also known as reactive oxygen species (ROS) <5>.


The relevance of the ROS depends on their dual role in aerobes (Fig. 1). At physiologic concentration, ROS have been implicated in modulation the gene expression and also cellular signaling <6>. An initial recognized as toxicity metabolites the O2 metabolism, ROS space now known to be significant modulators of different signaling pathways <7,8>. In addition, they play a key role in inflammation via adhesion and also chemotaxic molecules. Untreated ROS release, however, leader to oxidation of to move components, such as proteins, lipids, and also deoxyribonucleic acid (DNA). As such, untreated ROS production by oxidative metabolism and also other resources may cause distress causing cellular damages <9>. Therefore, ROS are linked to physiologic and pathophysiologic problems depending ~ above the balance the production and clearance. Equilibrium in between oxidants and antioxidants is required to with homeostasis. Oxidative imbalance may an outcome in pathologic an answer and command to necessary functional disruptions and also associated diseases.



Over the last few decades, oxidative stress and also its function in pathology have been generally studied. A couple of ROS-related molecule pathways have actually been identified and also subsequently connected to metabolic-related diseases. Harman was the first scientist to propose a connect between free radicals and deleterious impacts to the organism, stating that aging to be a procedure that was at the very least in part caused by free radicals <10>. Amongst the most studied and also well-described oxidative stress-related diseases are cardiovascular diseases (CADs) <11>, metabolic-related <12>, and neurodegenerative problems <13>. Nevertheless, the exact role of oxidative tension as a disease cause or consequence has however to be totally clarified. Epidemiologic and associative studies established a potential relationship in between genetics and also diseases in the at an early stage 1990s. Research has actually evaluated the impacts of gene and solitary nucleotide polymorphisms (SNPs) top top the expression the proteins’ crucial to oxidative anxiety control, i.e., antioxidant enzymes. Therefore, elucidation of the molecular biology and also the genes of key antioxidant proteins have achieved more prominence in current years.


Ab initio

Calculations based on first principles, i beg your pardon are frequently used in computational or theoretical chemistry.

Biological chromophore

A light absorbing moiety that a biological molecule.

Biophotonics

Term describing the interaction in between biology and photonics or the scientific research and an innovation of generation, manipulation, and also detection of photons.

Brillouin's theorem

Theorem that states that single excited factors will not connect directly v the ground-state Hartree-Fock determinant.

Carotenoids

Organic pigments discovered in chloroplasts and chromoplasts and photosynthetic organisms.

Closed shell

An atomic shell that contains the maximum variety of electrons enabled by the Pauli exemption principle.

CNDO

Complete ignore of differential overlap. One approximation to the Hamiltonian, i beg your pardon neglects every two-center integrals.

Configuration interaction

A mathematical treatment enforced to include the effects of electron correlation.

Coupled cluster

Theoretical method used to calculation the correlation results in nuclear issue while giving size consistency where electron configuration fails.

Electron correlation

The mixing of electron configurations.

Excited state

A state v an energy over the soil state in a quantum mechanically system.

Ground state

The lowest energy state in a quantum mechanical system.

Hamiltonian7

A Hermitian mathematical operator, which operates ~ above a wavefunction to productivity the power of the particle the wavefunction describes.

INDO

Intermediate overlook of differential overlap. An approximation come the Hamiltonian, i beg your pardon neglects every two-center terms.

MNDO-PSDCI

Modified neglect of differential overlap with partial solitary and double configuration interaction. This is a technique for studying the excited states of molecules through a high degree of π conjugation. The Hamiltonian renders the MNDO approximation and the excited-state energies are obtained from a configuration communication calculation.

Molecular orbital

A theoretical spatial confinement for an electron of a offered energy.

Open shell

A valence shell that is not fully filled through electrons.

Pariser-Parr-Pople theory

Semiempirical method developed by Rudolph Pariser, Robert Parr, and also John Pople that uses an SCF-LCAO-MO approximation to predict molecular digital structures and spectra quantitatively.

Polyene

Polyunsaturated necessary compounds the contain one or more sequences the alternating dual and single carbon-carbon bonds.

Quantum physics

Method provided to research individual systems of energy dubbed quanta.

Retinal

A organic chromophore uncovered in rhodopsin, i m sorry is the agonist the the peptide. The agonist is covalently bound in the inactive form until that absorbs a photon the light, causing the energetic form.

Rhodopsin

A protein discovered in the retina that the eye, responsible because that the development of the photoreceptor cells and the an initial photo events of the messenger cascade that transmits signals follow me the optic nerve bring about the tardy of light.

SAC-CI

Symmetry adjusted cluster configuration interaction. Size consistent method for examining excited states.

Self-consistent field

An iterative procedure provided to minimization electron density around a collection of addressed nuclei.

Semiempirical method

Method offered in quantum chemistry, i m sorry is based upon the Hartree-Fock formalism that provides parameters based on experimental observation.

Spectroscopy

The study of the interaction of light v a molecule.

Transition energy

The energy in between the floor state and also one the the excited state the a molecule. The energy required because that the molecule to move electron density from and also occupied orbital to an unoccupied orbital.

Visual pigments

A course of biological chromophores found in the eye of vertebrates.

Wavefunction

A mathematics equation explicate the motion of a subatomic particle.

Zero differential overlap

Approximation used to leveling the computation the wavefunctions in a Hartree-Fock treatment. In this approximation electron repulsion integrals involving overlap distributions space assumed insignificant and also neglected, when the core integrals connected in overlap space treated semiempirically.

ZINDO

Zerner's intermediate overlook of differential overlap. This method, based upon the INDO approximations that Pople, Santry, and Segal is a semiempirical an approach used come predict digital spectra, in enhancement to modeling transition metal systems.


In order to analyze these experiment one requirements to bear in mind the different varieties of forces that have the right to act in between the tip and also the sample.

At large distances the pressure most generally present is the valve der Waals force. In between two atoms the van der Waals force energy decays with separation z follow to the popular z−7 law, yet for a sphere above a planar surface ar (one straightforward model because that the tip–surface system) the degeneration is only as z−2. This reasonably slow fall-off tells us that in SFM, unlike STM, the massive structure the the reminder is important.

If the sample is an insulator, it might be locally charged. The interaction between these regional ‘patch charges’ and also the tip likewise decays choose a power legislation in the tip–sample separation. The job charges are an overwhelming to control; the highest-resolution SFM outcomes are generally acquired on conducting samples.

At smaller ranges (of the bespeak of 3–5 Å separation) neighborhood interactions between the closest atoms of the tip and sample start to become important. These incorporate the onset of covalent bonding, and local electrostatic forces.

As the tip-sample separation drops below the sum of the atom radii of the atoms, the Pauli exclusion principle raises the energy of the overlapping electron distributions, producing a repulsive force. If the tip and sample are required together beyond this point, atom deformations (first elastic, climate plastic) occur.


Of these interactions, the valve der Waals attraction and the Pauli repulsion space universal; the presence of the others depends on the nature that the material. The combination of van der Waals and Pauli interactions is often recorded by the an easy ‘6-12’ Lennard-Jones interatomic potential


in which the attractive r−6 term to represent the van der Waals force and the repulsive r−12 term the Pauli force. Simulations of share interatomic interactions are frequently performed using this potential, return it cannot be intended to be realistic because that anything various other than interactions in between the simplest rare-gas solids. An ext realistic calculations encompass approximate creates for the electrostatic and also covalent interactions between the atoms, or (better still) find these forces straight from the digital structure of the materials involved.


With this in mind, let us examine the most usual modes that SFM operation as soon as high-resolution information around the surface ar is required.

. In this setting the guideline is kept at a distance from the sample in the attractive part of the force–distance curve; usually it is climate scanned throughout the sample, and the tip–sample distance adjusted to save the cantilever displacement (and therefore the force) constant. This procedure keeps the tip in the region where the tip–sample force is (relatively) well understood, but with the price the the force is determined by the cumulative result of a large number of atoms – for this reason the resolution of separation, personal, instance atomic-scale attributes is hardly ever possible.


Contact mode. Here, through contrast, the tip is permitted to penetrate right into the repulsive regime of number 5. This has actually the benefit that one expects a big component of the force to be figured out by a reasonably small number of atoms near the reminder apex, yet the disadvantage the the pressure becomes dependency on facility atomic processes entailing the irreversible deformation of the tip–sample junction. Photos with evident atomic resolution have the right to be checked out in call mode on basic crystalline materials such together alkali halides, however the conclusion of careful simulations is the the atomic-scale functions are not, in fact, correlated with the positions of atoms in the surface. This theoretical conclusion is reinforced by the failure to fix atomic defects (known come be existing on the surface) in experiments.


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One might think the a an approach intermediate between contact and non-contact modes might be devised merely by happen the reminder close come the surface, but not in call with it. In fact this is very challenging because the the ‘jump-to-contact’ phenomenon: a static reminder held over a surface ar by a SFM cantilever through a offered force constant kcant can be stable just as long as the force gradient indigenous the tip–sample communication is less than kcant (see number 5). The force gradient of a valve der Waals interaction in between a tip and a level surface diverges as the separation between them is reduced, for this reason this condition is constantly violated and also the pointer snaps into contact with the sample. If the tip is pulled off the surface, a similar jump the end of call occurs (although between different values of tip–sample separation).

Since a an extremely interesting range of tip–surface separations is rendered unavailable by the jump to contact, it would be desirable to eliminate it. To date, this has actually been done in two ways. First, a dynamical method is used: the cantilever is vibrated above the surface with one amplitude of several hundred angströms, in such a way that its point of closest technique is just a couple of angströms from the surface. The difference from prior to is the the pointer is accelerating rapidly far from the surface as the approaches; this suppresses the jump to contact. One way of to express this is come say that the reliable cantilever force consistent is raised from kcant come kcant + Mtipω2, whereby Mtip is the total mass of the vibrating tip and also ω is the angular frequency of vibration. The pointer is typically scanned while maintaining the vibrational period constant; this corresponds about to a scan of constant force gradient. Atom resolution has actually been acquired using this technique, initially on the Si(111)–7 × 7 surface but now likewise on others. It appears this resolution have the right to be construed in terms of the interaction between the tip and the surface near the suggest of closestly approach, however the theory is complicated because the vibration that the reminder samples all the different regions the the potential surface described above during a cycle, so a unified version containing every one of them need to be used.

A 2nd approach is to control the force on the pointer directly, typically by way of a small magnet mounted on the back. This gets rid of the need to design a complicated tip oscillation, however imposes stringent demands on the response and security of the electronics managing the force. Direct measurements of tip–sample potential curves have actually now been reported using this technique, however comparison with theory is tho in the infancy.

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Measurements that elastic properties

If local yet not ultra-high-resolution dimensions are required to probe the elastic nature of a hard material, over there are benefits in utilizing high-frequency measurements.