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Abstract:
Geometries of two-dimensional hexagonal net and one-dimensional chain of C-36 polymers were optimized by using the PM3 and 133LYP methods. Their electronic structures and stability were also discussed. The band structures were calculated at ab initio level. Compared to the OD structure, the structure of the C-36 unit in the 2D and 1D polymers changed obviously after polymerization, in which the C-C bond length inside the C-36 molecule varied markedly. The calculation results showed that the stability of the system increased after forming the C-36 polymers, having semi-conducting or insulating properties. The improvement of stability of the polymers is due to the enhancement of localization of the C-C bond.
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CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
ISSN: 0254-5861
CN: 35-1112/TQ
Year: 2002
Issue: 4
Volume: 21
Page: 451-456
0 . 3 2 4
JCR@2002
5 . 9 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
JCR Journal Grade:4
Cited Count:
WoS CC Cited Count: 2
SCOPUS Cited Count:
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 1
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