TY - JOUR
T1 - Theoretical Study on Structural Stability of Alloy Cages: A Case of Silicon-Doped Heterofullerenes
AU - Xiaofeng Fan, Zexuan Zhu, Lei Liu, Zexiang Shen & Jer-Lai Kuo
JO - Communications in Computational Physics
VL - 2
SP - 289
EP - 303
PY - 2010
DA - 2010/08
SN - 8
DO - http://doi.org/10.4208/cicp.101209.260110a
UR - https://global-sci.org/intro/article_detail/cicp/7573.html
KW - 
AB - <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>