TY - JOUR
T1 - A study using a through-space/bond interaction analysis for the band structures of substituted polyacetylene-Be systems
AU - Hayashi, Shin Ichirou
AU - Aoki, Yuriko
AU - Imamura, Akira
N1 - Funding Information:
This work was supported by a Grant-in-Aid for Scientific Research from the Ministry of Education, Japan, for which we express our gratitude. The calculations were carried out on HITAC M-680H computers at the Information Processing Center of Hiroshima University and HITAC M-680H computers at the Institute for Molecular Science.
PY - 1990/5
Y1 - 1990/5
N2 - The band structures of dopant-polymer systems for poly(monofluoro-acetylene), (C2FH)x, and poly(monohydroxyyacetylene), (C2H(OH))x, have been studied using the through-space/bond interaction analysis. It was found that these systems have small band gaps when Be atoms are used as dopants. These small gaps are caused by the band constructed mainly from the orbital of the Be atoms, and the band of Be atoms appears among the band gap of the polymer systems; these band structures are similar to those of the n-type semiconductors. The features of these donor bands near the band gaps are discussed in terms of the through-space/bond interactions by using variational and perturbational methods. Finally, in connection with these systems, a new switching system is proposed.
AB - The band structures of dopant-polymer systems for poly(monofluoro-acetylene), (C2FH)x, and poly(monohydroxyyacetylene), (C2H(OH))x, have been studied using the through-space/bond interaction analysis. It was found that these systems have small band gaps when Be atoms are used as dopants. These small gaps are caused by the band constructed mainly from the orbital of the Be atoms, and the band of Be atoms appears among the band gap of the polymer systems; these band structures are similar to those of the n-type semiconductors. The features of these donor bands near the band gaps are discussed in terms of the through-space/bond interactions by using variational and perturbational methods. Finally, in connection with these systems, a new switching system is proposed.
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U2 - 10.1016/0379-6779(90)90229-E
DO - 10.1016/0379-6779(90)90229-E
M3 - Article
AN - SCOPUS:0025430039
VL - 36
SP - 1
EP - 25
JO - Synthetic Metals
JF - Synthetic Metals
SN - 0379-6779
IS - 1
ER -