摘要
本文计算了在考虑电子-电子Coulomb相互作用情况下的导电聚合物聚乙炔的长程关联能(分周期边界条件和自然边界条件两种情况),与用其它方法得到的结果进行比较,结果符合很好,讨论了关联能对带隙的影响.
The long-range correlation energies of polyacetylene (PA) chain have been calculated by the formula for correlation energy Ec in HF approximation with taking the electron-electron interaction into account (containing periodic boundary conditions and natural boundary conditions). We compare our resuits with those by other methods and find that they are consistent with each other very well. We also discussed the influence of the long-range correlation energies on the band energy gap.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2010年第1期161-165,共5页
Journal of Atomic and Molecular Physics
基金
重庆大学985人才引进基金(4937)
关键词
聚乙炔
长程关联能
带隙
电子-电子相互作用
polyacetylene, long-range correlation energies, band energy gap, electron-electron interaction