Journal
JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS
Volume 45, Issue 4A, Pages 2628-2642Publisher
JAPAN SOC APPLIED PHYSICS
DOI: 10.1143/JJAP.45.2628
Keywords
polyheteroles; aromaticity and quinoidicity; electronic structure; molecular structure; ab initio calculation; electron correlation; pi-electron deficiency and excess; configuration interaction
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We report ab initio results on skeletal deformations in polyheteroles, whose heteroatom X is replaced by group III-VI elements. When the heteroatom is replaced by a group III or IV element, heteroles have a pi electron deficiency, whereas they have a pi electron excess when replaced by a group V or VI element. Focusing on the pi electron deficiency and excess, we Study the inherent Cause of the aromatic and quinoidic deformations in the skeleton and discuss how carrier doping changes these deformations. Also included in the present subject is how the electron correlation induces a change in these skeletal deformations.
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