title: Si78 double cage structure and special optical properties.
abstract: We performed first-principles calculations to study the structural stability of Si78 clusters with or without hydrogen passivation. The calculations reveal that an endohedral double cage isomer is more stable than the diamond-like structure, whereas the opposite is found for the hydrogen passivated isomers. In particular, the hydrogenated double cage and diamond-like structure may display blue shifts to the visible and UV regions, respectively. The IR vibration spectra, ionization potential (IP) and electronic density-of-states of the clusters were calculated and discussed.
authors.affiliation: College of Physics and Laboratory of Fiber Materials and Modern Textile, the Growing Base for State Key Laboratory, Qingdao University, Qingdao, Shandong 266071, P. R. China. zhaolz@qdu.edu.cn wencailu@jlu.edu.cn.
authors.forename: Li-Zhen
authors.initials: LZ
authors.lastname: Zhao
authors.forename: Wen-Cai
authors.initials: WC
authors.lastname: Lu
authors.forename: Wan-Sheng
authors.initials: WS
authors.lastname: Su
authors.forename: Wei
authors.initials: W
authors.lastname: Qin
authors.forename: C Z
authors.initials: CZ
authors.lastname: Wang
authors.forename: K M
authors.initials: KM
authors.lastname: Ho