writer：Li-Zhen Zhao, Wen-Cai Lu, Wan-Sheng Su, Wei Qin, C. Z. Wang and K. M. Ho
keywords：Si78；Electronic Structures；Optical Properties
source：期刊
specific source：Phys. Chem. Chem. Phys.
Issue time：2015年
We performed first-principles calculations to study the structural stability of Si78 cluster with or without hydrogen passivation. The calculations reveal that an endohedral cage isomer is more stable than diamond-like structures, whereas the opposite is found for the hydrogen passivated isomers. In addition, the calculated optical properties show that the absorption spectrum of hydrogenated Si78 exhibits remarkably blue shifts compared to unsaturated Si78. In particular, the hydrogenated endohedral cage and diamond-like structure display an unexpected blue shift to the visible and UV regions, respectively. The IR vibration spectra, ionization potential (IP) and the electronic density-of-states of the clusters are calculated and discussed.