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[期刊论文]

Stability of doped C50 and C70 based on curvature and electronic structures

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author:

Bao, J.-X. (Bao, J.-X..) [1] | Wang, X.-X. (Wang, X.-X..) [2] | Wu, T.-W. (Wu, T.-W..) [3] | Unfold

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Abstract:

The doping energies and electronic structures of B, N, Si, P, and Co in C50 and C70 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 C50 structure. However, doping with B and N was disadvantageous for the structural stability of C70. 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. © Editorial office of Acta Physico-Chimica Sinica.

Keyword:

Curvature theory; Doping; Electronic structrue; Fullerene; Stability

Community:

  • [ 1 ] [Bao, J.-X.]School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Baotou, Inner Monggol Autonomous Region 014010, China
  • [ 2 ] [Wang, X.-X.]School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Baotou, Inner Monggol Autonomous Region 014010, China
  • [ 3 ] [Wu, T.-W.]School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Baotou, Inner Monggol Autonomous Region 014010, China
  • [ 4 ] [Jia, G.-X.]School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Baotou, Inner Monggol Autonomous Region 014010, China
  • [ 5 ] [Zhang, Y.-F.]Department of Chemistry, Fuzhou University, Fuzhou, 350108, China

Reprint 's Address:

  • [Jia, G.-X.]School of Materials and Metallurgy, Inner Mongolia University of Science and TechnologyChina

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Source :

Acta Physico - Chimica Sinica

ISSN: 1000-6818

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

Cited Count:

WoS CC Cited Count:

30 Days PV: 1

Affiliated Colleges:

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