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Volumn 9, Issue 2, 2003, Pages 575-587

Vibronic coupling in molecules and in solids

Author keywords

Chain structures; Conducting materials; Solid state chemistry; Superconductors

Indexed keywords

CRYSTALS; ENERGY GAP; PHONONS; SUPERCONDUCTING MATERIALS;

EID: 0037455156     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.200390062     Document Type: Article
Times cited : (19)

References (97)
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    • note
    • AB for the homonuclear triatomic AAA.
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    • note
    • These are usually stretching, and not bending modes, which strongly influence transport of charge along such oligomer/polymer.
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    • note
    • 3 molecule.
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    • note
    • To make graphical presentation easier, we adopt an arbitrary notation throughout the whole paper, making force constants for imaginary frequency modes negative. Typically one assumes that a force constant is positive and the corresponding frequency imaginary in such a case.
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    • 3 molecule
    • 3 molecule.
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    • g* is LUMO (= SOMO+ 1).
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    • n] species strongly increases with n, leading to numerical problems in the calculations (very large forces acting at assumed molecular geometry), and to symmetry breaking of the wavefunction. This is why we only estimate the molar instability of the infinite H polymer using an extrapolation procedure.
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    • note
    • The deformation of the 1D infinite chain described by us in this paper leads to charge density wave formation, if the vibrational quanta of the resulting (distorted) chain are neglected. But if the energy of the phonons of the distorted chain is large enough, the dynamic transformation between two equivalent potential energy minima is possible, possibly leading to superconductivity via a dynamic change in the lattice fluctuations. Thus, in our present paper, we have first tried to find preconditions for strong static deformation, and express them in a chemical language. We think that such attempts are valuable, considering the practical inability of existing physical models to design novel families of superconductors.
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    • 3) is a nonequilateral triangle.
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    • This choice corresponds to bond lengths optimized in the DFT calculation for uncharged radical species.
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    • n molecules have the same value of 1 amu).
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    • On general conditions for charge-density waves in different materials with partially filled bands see: a) M. H. Whangbo, E. Canadell, P. Foury, J. P. Pouget, Science 1991, 252, 96-98: b) E. Canadell, M. H. Whangbo, Chem. Rev. 1991, 91, 965-1034: c) M. H. Whangbo, J. Chem. Phys. 1981, 75, 4983-4996.
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    • On general conditions for charge-density waves in different materials with partially filled bands see: a) M. H. Whangbo, E. Canadell, P. Foury, J. P. Pouget, Science 1991, 252, 96-98: b) E. Canadell, M. H. Whangbo, Chem. Rev. 1991, 91, 965-1034: c) M. H. Whangbo, J. Chem. Phys. 1981, 75, 4983-4996.
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    • On general conditions for charge-density waves in different materials with partially filled bands see: a) M. H. Whangbo, E. Canadell, P. Foury, J. P. Pouget, Science 1991, 252, 96-98: b) E. Canadell, M. H. Whangbo, Chem. Rev. 1991, 91, 965-1034: c) M. H. Whangbo, J. Chem. Phys. 1981, 75, 4983-4996.
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    • note
    • u is a monotonic and decreasing function of the A-B bond length only for A-B bond lengths close to the equilibrium value.
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    • note
    • The "2s over 2p" region is, of course, unrealistic for F, as for any other element in the periodic table. Tuning of the orbital energy of 2s level of F so that it passes through the 2p level is. however, a good way in the EH theory for modeling the "avoided crossing" region.
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    • One can also express s-p mixing through substantially increased polarizability (decreased hardness), or increasing contribution from excited states to the electronic wavefunction. Mixing of the electronic states and polarization in an electric field will be, of course, enhanced as the energy separation of the levels decreases. Alternatively. the concept of charge capacity might be used (charge capacity is the ability of an atom to absorb or yield electronic charge), since charge capacity may be related to the inverse of polarizability: P. Politzer, J. S. Murray, M. E. Grice, Struct. Bond. 1993, 80, 102-114.
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    • More precisely, when a Peierls distortion is small, metallic conductivity may be preserved. There is an interesting recent review on charge density wave and spin density wave superconductors: A. M. Gabovich, A. I. Voitenko, J. F. Annett, M. Ausloos, Supercond. Sci. Technol. 2001, 14, R1-R27.
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    • In addition, superconductivity is often generated by doping in between the metallic and insulating regimes, b) P. P. Edwards, N. F. Mott, A. S. Alexandrov, J. Supercond. 1998, 11, 151-154; c) A. R. Armstrong, P. P. Edwards, Ann. Reports C 1991, 259-331.
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    • In addition, superconductivity is often generated by doping in between the metallic and insulating regimes, b) P. P. Edwards, N. F. Mott, A. S. Alexandrov, J. Supercond. 1998, 11, 151-154; c) A. R. Armstrong, P. P. Edwards, Ann. Reports C 1991, 259-331.
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    • a) An early observation was that "poor" metals, such as Hg or Nb, are superconducting, while "good" metals, such as Cu or Ag, are not;
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    • Van Nostrandt, Applied Science Library, New York
    • Interestingly, the same conclusions were reached by Batsanov (S. S. Batsanov, Refractometry and Chemical Structure, Van Nostrandt, Applied Science Library, New York, 1966).
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    • note
    • Of course, different solid state materials, which crystallize in various crystal groups, usually have different Peierls distortion pathways. Also. a given solid may have several ways leading to an energetically comfortable packing of atoms, which manifest themselves as different polymorphs of a given substance.
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    • note
    • Validity of the comparison presented in Figure 13 is assured by Hooke's law (Ref. [27]).
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    • Note added in proof (17. 11. 02): When this paper was in proof an important paper on superconductivity in pressurized lithium appeared: V. V. Struzhkin, M. I. Eremets, W. Gan, H.-K. Mao, R. J. Hemley, Science 2002, 298, 1213-1215. Also, serious doubts arose about the validity of the experiments on charge-injected superconductors by Schon et al. (our ref. [3]).
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    • Struzhkin, V.V.1    Eremets, M.I.2    Gan, W.3    Mao, H.-K.4    Hemley, R.J.5


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.