@Article{CiCP-8-289,
author = {Xiaofeng Fan, Zexuan Zhu, Lei Liu, Zexiang Shen and Jer-Lai Kuo},
title = {Theoretical Study on Structural Stability of Alloy Cages: A Case of Silicon-Doped Heterofullerenes},
journal = {Communications in Computational Physics},
year = {2010},
volume = {8},
number = {2},
pages = {289--303},
abstract = {<p style="text-align: justify;">Structural stability and Si-substitution pattern in fullerene cage of C<sub>60−n</sub>Si<sub>n&nbsp;</sub>are thoroughly investigated by integrating density functional calculations with a colorbond
graph (CBG) model. We find that the parameterized CBG model with genetic algorithms
can efficiently scan the large configuration space of alloy and therefore identify
the low-energy region within the first-principles accuracy. Low-energy (stable)
structures of C<sub>60−n</sub>Si<sub>n</sub> in carbon-rich region (1≤n≤30) were identified and the silicon
atoms are found to tend to aggregate in the fullerene cage. The mixing energy of these
low-energy structures is ∼ 35 meV/atom and insensitive to the Si concentration. We
expect that these alloy fullerene cages can be synthesized experimentally at elevated
temperatures.</p>},
issn = {1991-7120},
doi = {https://doi.org/10.4208/cicp.101209.260110a},
url = {http://global-sci.org/intro/article_detail/cicp/7573.html}
}