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0345891483
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note
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These are usually stretching, and not bending modes, which strongly influence transport of charge along such oligomer/polymer.
-
-
-
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26
-
-
0345891454
-
-
note
-
3 molecule.
-
-
-
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27
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0347782759
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-
note
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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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28
-
-
0347782775
-
-
3 molecule
-
3 molecule.
-
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31
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0347782772
-
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note
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g* is LUMO (= SOMO+ 1).
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32
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0345891479
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note
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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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33
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0347782773
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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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34
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0347152626
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-
note
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3) is a nonequilateral triangle.
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35
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0346522273
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note
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q series may be found in reference [9].
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36
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0346522276
-
-
note
-
This choice corresponds to bond lengths optimized in the DFT calculation for uncharged radical species.
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37
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0345891478
-
-
note
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n molecules have the same value of 1 amu).
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38
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0007851150
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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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Chu, C.W.7
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Mao, H.K.9
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74
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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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Alexandrov, A.S.3
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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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76
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note
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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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78
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0032575749
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c) R. J. Hemley, Science 1998, 281, 1296-1297.
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M.T. Green, V. Robert, J.K. Burdett, J. Phys. Chem. B 1997, 101, 10290-10294.
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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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Refractometry and Chemical Structure
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Batsanov, S.S.1
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85
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0003431626
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c) D. E. Logan, P. P. Edwards in The Metallic and Nonmetallic States of Matter, Taylor and Francis, London and Philadelphia, 1985, pp. 65-92;
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Logan, D.E.1
Edwards, P.P.2
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d) P. P. Edwards, R. L. Johnston, C. N. R. Rao, D. P. Tunstall, F. Hensel, Phil. Trans. R. Soc. Lond. A 1998, 356, 5-22;
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Tunstall, D.P.4
Hensel, F.5
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e) P. P. Edwards, R. L. Johnston, F. Hensel, C. N. R. Rao, D. P. Tunstall, Sol. State Phys. 1999, 52, 229-338.
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Tunstall, D.P.5
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88
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0345891466
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note
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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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90
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J. B. Mann, T. L. Meek, L. C. Allen, J. Am. Chem. Soc. 2000, 122, 2780-2783.
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Allen, L.C.3
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96
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0345891465
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note
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Validity of the comparison presented in Figure 13 is assured by Hooke's law (Ref. [27]).
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97
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0037044873
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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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Science
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Struzhkin, V.V.1
Eremets, M.I.2
Gan, W.3
Mao, H.-K.4
Hemley, R.J.5
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