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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

DOI: 10.4208/cicp.101209.260110a

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−nSin 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 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 = {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 = {

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

Structural stability and Si-substitution pattern in fullerene cage of C60−nSin 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 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 and Jer-Lai Kuo. (2010). 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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