Stable C20-nSin heterofullerenes (n ≤ 8): A DFT approach

M. R. Momeni; F. A. Shakib

doi:10.1016/j.cplett.2010.04.051

Stable C_20-nSi_n heterofullerenes (n ≤ 8): A DFT approach

M. R. Momeni, F. A. Shakib

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Abstract

DFT calculations are applied to devise some stable C_20-nSi_n heterofullerenes with n ≤ 8. Si atoms are doped at eight selected symmetric positions in such a way that all of them are completely isolated from each other. In contrast to previous reports, none of the computed heterofullerenes collapses to open cage structures. High charge transfer on the surfaces of our stable heterofullerenes provokes further investigations on their possible application for hydrogen storage.

Original language	English (US)
Pages (from-to)	137-141
Number of pages	5
Journal	Chemical Physics Letters
Volume	492
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2010.04.051
State	Published - May 26 2010
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2010.04.051

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abstract = "DFT calculations are applied to devise some stable C20-nSin heterofullerenes with n ≤ 8. Si atoms are doped at eight selected symmetric positions in such a way that all of them are completely isolated from each other. In contrast to previous reports, none of the computed heterofullerenes collapses to open cage structures. High charge transfer on the surfaces of our stable heterofullerenes provokes further investigations on their possible application for hydrogen storage.",

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T2 - A DFT approach

AU - Momeni, M. R.

AU - Shakib, F. A.

PY - 2010/5/26

Y1 - 2010/5/26

N2 - DFT calculations are applied to devise some stable C20-nSin heterofullerenes with n ≤ 8. Si atoms are doped at eight selected symmetric positions in such a way that all of them are completely isolated from each other. In contrast to previous reports, none of the computed heterofullerenes collapses to open cage structures. High charge transfer on the surfaces of our stable heterofullerenes provokes further investigations on their possible application for hydrogen storage.

AB - DFT calculations are applied to devise some stable C20-nSin heterofullerenes with n ≤ 8. Si atoms are doped at eight selected symmetric positions in such a way that all of them are completely isolated from each other. In contrast to previous reports, none of the computed heterofullerenes collapses to open cage structures. High charge transfer on the surfaces of our stable heterofullerenes provokes further investigations on their possible application for hydrogen storage.

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Stable C_20-nSi_n heterofullerenes (n ≤ 8): A DFT approach

Abstract

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