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Calculation of band structure of doped polyacetylene
Author(s) -
Yang Cao,
YouLiang Wang,
Bo Chen
Publication year - 1990
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.560370506
Subject(s) - polyacetylene , doping , ab initio , linear combination of atomic orbitals , condensed matter physics , conductor , electronic band structure , materials science , computational chemistry , chemistry , valence band , molecular physics , chemical physics , band gap , physics , density functional theory , organic chemistry , basis set , composite material
In the present paper, the band structures of valence‐band and conduction‐band for polyacetylene and Lidoped polyacetylene were calculated by LCAO ‐ SCF ab initio crystal orbital ( CO ) method. The influences of doping on the geometric structures, the band structures, and the changes of atomic charges were analyzed and discussed to explain the insulator‐conductor transition and electric conducting mechanism of doped polyacetylene.