Fully exohydrogenated Si₆₀ fullerene cage

Abstract

Using first-principles calculations based on density functional theory, we demonstrate that Si₆₀ fullerene cage can be stabilized by exohydrogenated method. In contrast to previous theoretical studies that Si₆₀ fullerene geometry construction will be seriously distorted when it is bare or encapsulated by metal atom clusters, exohydrogenated scheme shows that Si₆₀H₆₀ cage will be able to keep perfect fullerene structure similar to C₆₀.

Keywords:

• Si₆₀
• Fullerene
• Exohydrogenate
• Stability

Acknowledgements

The authors would like to thank the Natural Science Foundation of China (No. 60544006) and the Key Project of Chinese Ministry of Education for financial supports.