引用本文:
曹阳, 王友良, 陈波. 聚丁二炴的能量和能带结构计算[J]. 物理化学学报,
1991, 7(02): 174-177.
doi:
10.3866/PKU.WHXB19910209
Citation: Cao Yang, Wang You-Liang, Chen Bo. Calculation of Energies and Band Structures of Polydiacetylenes[J]. Acta Physico-Chimica Sinica, 1991, 7(02): 174-177. doi: 10.3866/PKU.WHXB19910209
Citation: Cao Yang, Wang You-Liang, Chen Bo. Calculation of Energies and Band Structures of Polydiacetylenes[J]. Acta Physico-Chimica Sinica, 1991, 7(02): 174-177. doi: 10.3866/PKU.WHXB19910209
聚丁二炴的能量和能带结构计算
摘要:
本文采用LCAO_SCF ab initio晶体轨道方法计算了聚丁二炔的两种可能结构: 乙炔型结构C(R—C≡C—CR′)和丁三烯型结构(_nCR=C=CR′)_n的能量和能带结构; 讨论了不同侧链基团聚丁二炔的两种结构的能量稳定性及其能带结构的变化; 并从侧链基团的性质及这两种结构的差别进行了分析, 较好地解释了计算结果。
English
Calculation of Energies and Band Structures of Polydiacetylenes
Abstract:
In this paper, the total energies and band structures of polydiacetylenes(acetylenic structure and butatrienic structure) are calculated by use of LCAO-SCF ab initio crystal orbital (CO) method. The energetic stability and the band structures of the different structures of polydiacetylenes are discussed and analyzed. The influence of side groups on the energies and band structures of polydiacetylenes is also discussed.
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Key words:
- Polydiacetylene; Band Structure; Ab initio
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