Isolation: A strategy for obtaining highly doped heterofullerenes

F. A. Shakib; M. R. Momeni

doi:10.1016/j.cplett.2011.08.077

Isolation: A strategy for obtaining highly doped heterofullerenes

F. A. Shakib, M. R. Momeni

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10 Scopus citations

Abstract

DFT calculations are applied to devise highly doped T_h symmetry C₃₆X₂₄ (X = Si, B, Al, N, and P) heterofullerenes where the dopants are completely isolated from each other by means of strong CC double bonds. Vibrational analysis shows that except C₃₆Al₂₄ all other heterofullerenes are true minima. Isolating the dopants is an applicable strategy for obtaining highly doped stable heterofullerenes since it avoids weak hetero-hetero bonds.

Original language	English (US)
Pages (from-to)	321-324
Number of pages	4
Journal	Chemical Physics Letters
Volume	514
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2011.08.077
State	Published - Oct 6 2011
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.2011.08.077

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title = "Isolation: A strategy for obtaining highly doped heterofullerenes",

abstract = "DFT calculations are applied to devise highly doped Th symmetry C36X24 (X = Si, B, Al, N, and P) heterofullerenes where the dopants are completely isolated from each other by means of strong CC double bonds. Vibrational analysis shows that except C36Al24 all other heterofullerenes are true minima. Isolating the dopants is an applicable strategy for obtaining highly doped stable heterofullerenes since it avoids weak hetero-hetero bonds.",

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AU - Momeni, M. R.

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N2 - DFT calculations are applied to devise highly doped Th symmetry C36X24 (X = Si, B, Al, N, and P) heterofullerenes where the dopants are completely isolated from each other by means of strong CC double bonds. Vibrational analysis shows that except C36Al24 all other heterofullerenes are true minima. Isolating the dopants is an applicable strategy for obtaining highly doped stable heterofullerenes since it avoids weak hetero-hetero bonds.

AB - DFT calculations are applied to devise highly doped Th symmetry C36X24 (X = Si, B, Al, N, and P) heterofullerenes where the dopants are completely isolated from each other by means of strong CC double bonds. Vibrational analysis shows that except C36Al24 all other heterofullerenes are true minima. Isolating the dopants is an applicable strategy for obtaining highly doped stable heterofullerenes since it avoids weak hetero-hetero bonds.

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

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ER -

Isolation: A strategy for obtaining highly doped heterofullerenes

Abstract

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