Abstract
Hybrid density functional theory (DFT) calculations have been carried out for neutral and radical cation of permethyl-oligogermane, Gen(CH3)2n+2 (n = 4–28), to elucidate the electronic structures at ground and low-lying excited states. It was found that a hole is distributed in both the Ge-Ge skeleton (main chain) and methyl group (side chain) in the case of shorter chain-lengths below n = 8, whereas the spin density (hole) in the methyl group becomes significantly smaller in longer chain-lengths (n > 10). The IR-band of radical cation were assigned on the basis of theoretical calculations.
Acknowledgments
The authors are indebted to the Computer Center at the Institute for Molecular Science (IMS) for the use of the computing facilities. One of the authors (H.K) acknowledges a partial support from a Grant-in-Aid for President's optional budget from Kyoto University. Another author (H.T) also acknowledges a partial support from a Grant-in-Aid for Scientific Research (C) from the Japan Society for the Promotion of Science (JSPS).