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摘要: 本文的哈密顿量由静态SSH模型,Hubbard模型及聚乙炔中钠离子唯象势构成,用Ha-rtree-Fock自洽场方法研究掺入的钠在反式聚乙炔中激发-相距15α(α为晶格常数)的带负电荷的孤子对时,电子间相互作用对聚乙炔能带和链电荷分布及孤子半宽度的修正。
Abstract: The Hamiltonian we used includes the static SSH model, the Hubbard model and Na+ phenomenological potential in trans-polyacetylene. When the distance of the soliton pair in Na-doped trans-polyacetylene is 15α, the effect of e-e interaction within an unrestricted Har-tree-Fock scheme on the band structure of trans-polyacetylene, the charge density of the chain and the half-length of the soliton are studied.