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Volumn 11, Issue 4-5, 2005, Pages 323-329

Superconductivity: Small steps towards the "grand unification"

Author keywords

Ab initio calculations; Fluorine; Hydrogen; Oxygen; Superconductivity

Indexed keywords

ANION; FLUORIDE ION; HYDROGEN; OXYGEN;

EID: 27844467751     PISSN: 16102940     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00894-005-0250-0     Document Type: Article
Times cited : (8)

References (52)
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    • We know now 116 elements (1-116), while 88 of the most stable ones may be used by a chemist for synthesis of novel materials (1-42, 44-60, 62-83, 89-94) (the usefulness of He, Ne and Ar is, of course, very limited). The number of binary combinations of these 88 elements is equal to 7656, the number of ternary ones more than 658 thousand, and for quaternary ones nearly 56 million (given that one stoichiometric ratio is chosen and fixed!). Systematic synthesis of so large number of compounds exceeds human possibilities in terms of the required time and funding
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    • Selected results related to this work have been presented by the author during the Modelling and Design of Molecular Materials workshop, Wrocaw(Poland) 17 September 2004. Superconductivity has been then discussed in a broad framework including metallization of nonmetals and semiconductors, influence of the external pressure on the Peierls distortion, dynamics of nuclear motion of the localized/delocalized mixed-valence species (molecular and in the extended phases), and enhancement of vibronic coupling in the vicinity of the avoided crossing of potential energy surfaces
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    • The values of analytical force constants for the antisymmetric stretching, and also in some cases of bending modes, are often erroneous (see Appendix)
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    • as, despite the fact that they contain strongly electronegative elements. This is inherently connected with the preference for negatively charged atoms at the ends, and for the positively charged atom in a bridging position, even for homonuclear molecules.
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    • We discuss here Pearson's hardness,η. See for example: Parr RG, Pearson RG (1983) J Am Chem Soc 105:7512-7516; On relationship between hardness and vibronic coupling for the 2e transfer processes. See [21-24] 10.1021/ja00364a005
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    • Compare values of hardness: η(F) = 7.01 eV, η(H) = 6.42 eV, η(O) = 6.08 eV, η(Cl) = 4.70 eV. See also Ref. [11-13] and Grochala W, Porch A, Edwards PP (2004) Solid State Commun 130:137-142 10.1016/j.ssc.2003.11.046
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    • "Ours is a material(s) world, but remarkably, we are still unable to predict the chemical composition, the crystal structure and the physical properties of the most known, and all emerging new materials." Citation from Edwards PP and coauthors, " The fundamental properties of materials ", application to The Leverhulme Trust


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