Ab initio study of n-tetrasilane cation and anion radicals as models of doped linear polysilanes

✍ Scribed by Yoichi Yamaguchi

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 215 KB
• Volume: 62
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1997)62:4<393::aid-qua7>3.0.co;2-r

✦ Synopsis

The geometric and electronic structures of n-tetrasilane cation and anion radicals as models of doped linear polysilanes are studied theoretically using an ab initio Ž . molecular orbital method at the UMP2r6-31 q G d, p level of calculations. It is found that the trans-conformations in these molecules are the most stable structures in each ground state and that the energy differences between the cis-and trans-conformations are 3 kcalrmol for the cation radical and 11 kcalrmol for the anion radical. There exists no stable gauche-conformation in these molecules in contrast to neutral n-tetrasilane. It seems that the weakening of the central silicon᎐silicon bond on doping is connected to the concentration of the charge distributions on central silicon atoms with the change from trans-to cis-conformations in both n-tetrasilane cation and anion radicals.