Volume 8, Issue 2
Theoretical Study on Structural Stability of Alloy Cages: A Case of Silicon-Doped Heterofullerenes

Xiaofeng Fan, Zexuan Zhu, Lei Liu, Zexiang Shen & Jer-Lai Kuo

Commun. Comput. Phys., 8 (2010), pp. 289-303.

Published online: 2010-08

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  • Abstract

Structural stability and Si-substitution pattern in fullerene cage of C60−nSiare 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 C60−nSin 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.

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@Article{CiCP-8-289, author = {}, 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 = {

Structural stability and Si-substitution pattern in fullerene cage of C60−nSiare 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 C60−nSin 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.

}, issn = {1991-7120}, doi = {https://doi.org/10.4208/cicp.101209.260110a}, url = {http://global-sci.org/intro/article_detail/cicp/7573.html} }
TY - JOUR T1 - Theoretical Study on Structural Stability of Alloy Cages: A Case of Silicon-Doped Heterofullerenes 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 -

Structural stability and Si-substitution pattern in fullerene cage of C60−nSiare 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 C60−nSin 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.

Xiaofeng Fan, Zexuan Zhu, Lei Liu, Zexiang Shen & Jer-Lai Kuo. (2020). Theoretical Study on Structural Stability of Alloy Cages: A Case of Silicon-Doped Heterofullerenes. Communications in Computational Physics. 8 (2). 289-303. doi:10.4208/cicp.101209.260110a
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