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Updated: Jun 3, 2026

Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics
Published on: September 28, 2016
Competitive diamond-like and endohedral fullerene structures of Si70
Li-Zhen Zhao1, Wan-Sheng Su, Wen-Cai Lu
1Laboratory of Fiber Materials and Modern Textile, Growing Base for State Key Laboratory, College of Physics, Qingdao University, Qingdao, Shandong, People's Republic of China.
Abstract:
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 = 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.
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