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Band structure calculations for some binary mixed alkali‐metal doped C 60
Author(s) -
Yang Cao,
LiangJin Chen,
JianWen Feng,
YouXi Teng,
WenJian Chen
Publication year - 1996
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19960140102
Subject(s) - chemistry , alkali metal , fermi level , dopant , electronic band structure , density of states , doping , superconductivity , crystal structure , electronic structure , crystal (programming language) , metal , condensed matter physics , molecular orbital , crystallography , molecule , computational chemistry , physics , quantum mechanics , organic chemistry , computer science , programming language , electron
In this paper we present the three dimensional EHMO crystal orbital calculations for crystalline Li 2 CsC 60 , Na 2 CsC 60 , K 2 CsC 60 and Rb 2 CsC 60 . For all these four dopants with a fcc structure, our calculated band structures and density of state unequivocally suggest a metallic conducting phase with each a set of three half‐filled band across the Fermi level which is just located close to a peak of density of state. A monotonic relationship is found between our calculated Fermi‐level density of state N E fand experimental transition temperature T c which is in excellent agreement with some theoretical studies and experimental results. With our other calculation results, such as the overlap populations between A (where A represents an alkali‐metal) and C 60 molecules, net atomic and orbital charges, crystal orbital vectors and various projected DOS, we could probably shed some light on the mechanism of the superconductivity for this new marvelous kind of materials from a chemical point of view.