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author:

Bao Jin-Xiao (Bao Jin-Xiao.) [1] | Wang Xiao-Xia (Wang Xiao-Xia.) [2] | Wu Tong-Wei (Wu Tong-Wei.) [3] | Jia Gui-Xiao (Jia Gui-Xiao.) [4] | Zhang Yong-Fan (Zhang Yong-Fan.) [5] (Scholars:章永凡)

Indexed by:

SCIE PKU CSCD

Abstract:

The doping energies and electronic structures of B, N, Si, P, and Co in C-50 and C-70 were investigated using the density functional theory (DFT)-B3LYP/6-31G* method, and the structural stabilities of doped fullerenes were investigated based on curvature theory and the electronic structures. The calculated results showed that the doping energies decreased with increasing curvature, and increased with increasing atomic radius of the doping species. Doping with B, N, P, and Co stabilized the C-50 structure. However, doping with B and N was disadvantageous for the structural stability of Cm. The doping reactivities were mainly determined by the curvature and related to the percentage of nonequivalent carbon atoms in the highest occupied molecular orbital (HOMO), and a large percentage was beneficial for the doping stability. In addition, whether the doped atoms accepted or lost electrons depended on their electronegativity. This work will be helpful for the stabilization of fullerene structures in experiment.

Keyword:

Curvature theory Doping Electronic structrue Fullerene Stability

Community:

  • [ 1 ] [Bao Jin-Xiao]Inner Mongolia Univ Sci & Technol, Sch Mat & Met, Baotou 014010, Inner Monggol A, Peoples R China
  • [ 2 ] [Wang Xiao-Xia]Inner Mongolia Univ Sci & Technol, Sch Mat & Met, Baotou 014010, Inner Monggol A, Peoples R China
  • [ 3 ] [Wu Tong-Wei]Inner Mongolia Univ Sci & Technol, Sch Mat & Met, Baotou 014010, Inner Monggol A, Peoples R China
  • [ 4 ] [Jia Gui-Xiao]Inner Mongolia Univ Sci & Technol, Sch Mat & Met, Baotou 014010, Inner Monggol A, Peoples R China
  • [ 5 ] [Zhang Yong-Fan]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China

Reprint 's Address:

  • [Jia Gui-Xiao]Inner Mongolia Univ Sci & Technol, Sch Mat & Met, Baotou 014010, Inner Monggol A, Peoples R China

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Source :

ACTA PHYSICO-CHIMICA SINICA

ISSN: 1000-6818

CN: 11-1892/O6

Year: 2015

Issue: 5

Volume: 31

Page: 899-904

0 . 8 4 4

JCR@2015

1 0 . 8 0 0

JCR@2023

ESI HC Threshold:265

JCR Journal Grade:4

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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