Theoretical study on a new kind of thienyl-functionalized polysilane

Abstract

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 r ? p* transition in oligo(methylthienylsilane) much lower than that from r ? r* transition, and a great decrease of the r ? r* 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.

Spin-polarized Dirac cones and topological nontriviality in a metal–organic framework Ni2C24S6H12

“…Ni) have also been employed in many catalysis reactions. 30,31 Thiophene-based materials have the advantages of light weight, good chemical stability, high carrier mobility, and tunable electronic properties. [32][33][34] We therefore designed a 2D MOF using Ni atoms and thiophene oligomers, as shown in Fig.…”

Interplay of thermochemistry and Structural Chemistry, the journal (volume 21, 2010) and the discipline

“…In the last of the theoretical papers in this series Ding et al [302] performed a series of quantum chemical computations to better understand geometries, excited state spectra, energy band structures, and adsorption stability of thienyl-functionalized oligo-/polysilanes onto Au (111) surfaces. The results of the study among other results show also that the bulky supermolecular polysilanes would allow formation by the self-assembly of the thienyl-functionalized oligosilanes on Au (111) surfaces.…”

Synthesis and optical properties of σ–π conjugated aluminum-containing polyphenylcarbosilane (Al-PPCS) by hydrosilylation polymerization

“…There is a strong extent of s-conjugation throughout the main chain, where the excitonic level is observed as a sharp band in ultraviolet (UV) or near-ultraviolet (NUV) region. Therefore, polysilanes can be used as active sources for photoluminescence (PL) and electroluminescence (EL) devices [6][7][8][9][10][11]. However, most of the polysilanes only have UV emission properties which are unsuitable for their application in EL and optical devices.…”