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Published on: November 30, 2012
Si78 double cage structure and special optical properties
Li-Zhen Zhao1, Wen-Cai Lu, Wan-Sheng Su
1College 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.
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.
