标题：Theoretical study on a new kind of thienyl-functionalized polysilane
作者：Ding, Y.;Feng, S.;Li, T.D.;Liu, Y.;Xue, L.;Wang, Y.;Wang, H.;Yue, Y.
作者机构：[Ding, Y] Key Laboratory of Special Functional Aggregated Materials, Ministry of Education, Shandong University, Jinan 250100, China, Shandong Provinc 更多
通讯作者地址：[Feng, SY]Shandong Univ, Sch Chem & Chem Engn, Minist Educ, Key Lab Special Funct Aggregated Mat, Jinan 250100, Peoples R China.
关键词：Adsorption stability;Electronic structure;Molecular simulation;Periodic boundary condition;Thienyl-functionalized polysilane
摘要：A series of theoretical calculations were performed on thienyl- functionalized polysilanes in order to understand their geometries, excited state spectra, energy band structures, and adsorption stability onto Au (111) surfaces. The thienyl functionalization causes a significant red-shift of the electronic spectra of the oligosilanes, which is due to the maximum absorption energy resulting from σ →π* transition in oligo(methylthienylsilane) much lower than that from σ → σ* transition, and a great decrease of the σ → σ* transition energy in thienyl endfunctionalized oligo(dimethylsilane). The thienyl substitution exerts a small effect on the band gap of the polysilane, and yet disturbs slightly the r electronic delocalization. There exists a stable adsorption between thienyl-functionalized polysilanes and Au (111) surfaces through nonbonding interaction of thiophenes with Au.