Si78 double cage structure and special optical properties. Issue 41 (5th October 2015)

• Record Type: Journal Article
• Authors: Zhao, Li-Zhen; Lu, Wen-Cai; Su, Wan-Sheng; Qin, Wei; Wang, C. Z.; Ho, K. M.
• Is Part Of: Physical chemistry chemical physics. Volume 17:Issue 41(2015)
• Page Start: 27734
• Page End: 27741
• Publication Date: 2015-10-05
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c5cp03856a
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : A double cage isomer of Si78 is more stable than the diamond-like structure, and the absorption spectrum of the hydrogenated Si78 exhibits remarkably blue shifts compared to the pure Si78 . 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.