Competitive diamond-like and endohedral fullerene structures of Si70

✍ Scribed by Li-Zhen Zhao; Wan-Sheng Su; Wen-Cai Lu; C. Z. Wang; K. M. Ho

• Publisher: John Wiley and Sons
• Year: 2010
• Tongue: English
• Weight: 828 KB
• Volume: 32
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.21708

✦ Synopsis

We performed first-principles calculations to study the structure and stability of Si 70 cluster. The results from the density functional theory calculation with the Becke-Lee-Yang-Parr and B3LYP exchange-correlation functionals suggest that a diamond-like Si 70 isomer is the most stable structure, in contrast to endohedral fullerenes of Si 70 . On the other hand, an endohedral fullerene of Si 16 @Si 54 was found to be slightly lower in energy than the diamond-like Si 70 if the Predew-Burke-Ernzerhof functional is used. Our calculation results suggest that around n 5 70, the endohedral fullerene and diamond-like isomer are expected to be competitive. The calculated IR vibration spectra, ionization potential, and inverse mobilities were also calculated and discussed.