A DFT study on the structural and electronic properties of Td and C2 symmetry C24X4 and C22X6 heterofullerenes (X=B, Al, N, and P)-Reference-Cited by-同舟云学术

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A DFT study on the structural and electronic properties of Td and C2 symmetry C24X4 and C22X6 heterofullerenes (X=B, Al, N, and P)

Published:2012-08 Issue: Volume:994 Page:14-18
ISSN:2210-271X
Container-title:Computational and Theoretical Chemistry
language:en
Short-container-title:Computational and Theoretical Chemistry

Author:

Poursalemi F.,Azarsa A.,Momeni M.R.,Shakib F.A.

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Biochemistry

Reference40 articles.

1. C60: Buckminsterfullerene;Kroto;Nature,1985

2. Substitutional doping of B, Al and N in C60 structure;Türker;J. Mol. Struc.: THEOCHEM,2002

3. Endohedral and substitutional doping of phosphorous in C60 structure;Türker;J. Mol. Struc.: THEOCHEM,2003

4. AM1 stability prediction: B36N24>B36P24>Al36N24>Al36P24;Slanina;J. Mol. Struc.: THEOCHEM,1995

5. Theoretical study on the highly chlorinated smaller fullerenes of C30–C48;Shen;Comput. Theor. Chem.,2011

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1. Kinetic stability and NBO analysis of the C20-nAln nanocages (n = 1–5) using DFT investigation;Journal of Molecular Structure;2021-06

2. Heterofullerenes: Doped Buckyballs;Chemical Synthesis and Applications of Graphene and Carbon Materials;2016-12-16

3. Structural and electronic properties of cyanide-coated fullerene C20@(CN)n(n=0-20): An ab initio approach;The European Physical Journal Plus;2016-08

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