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Resonating valence‐bond mechanism for the superconductivity in K 3 C 60
Author(s) -
Bastos Cristiano C.,
Costa Marconi B. S.,
Pavão Antonio C.
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22689
Subject(s) - octahedron , superconductivity , chemistry , atomic orbital , density functional theory , valence (chemistry) , non bonding orbital , molecular orbital , valence bond theory , atom (system on chip) , cluster (spacecraft) , tetrahedron , crystallography , bond length , potassium , condensed matter physics , molecule , computational chemistry , crystal structure , physics , quantum mechanics , organic chemistry , computer science , programming language , embedded system , electron
Density functional theory calculations in different cluster models, the largest one K 38 (C 60 ) 23 with 1,418 atoms, combined with the resonating valence‐bond theory show that superconductivity in K 3 C 60 involves interaction of C 60 with K + , K 0 , and K − in octahedral interstices as well as immobilization of negative charges on positive tetrahedral K atoms. We found that the orbitals involved in the highest occupied molecular orbital–lowest unoccupied molecular orbital gap are mainly from C 60 and octahedral potassium atoms. We suggest that a K 3 C 60 superconductor improvement can be achieved through potassium atom vacancy in octahedral sites. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
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