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[期刊论文]

Prediction of Chemical Anisotropy on Sidewall of Boron Nitride Nanotubes: A New Application of Directional Curvature Theory

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author:

Chen, Yong (Chen, Yong.) [1] | Li, Jun-Qian (Li, Jun-Qian.) [2] | Hu, Chun-Li (Hu, Chun-Li.) [3]

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EI Scopus SCIE

Abstract:

The bond curvature (K), derived from the Directional-Curvature Theory, is developed as a simple and efficient criterion for structures and chemical anisotropy of sidewall [2+1] cycloadditions on single-walled boron nitride nanotubes (SWBNNTs). The origin of the relationship between the chemical anisotropy of SWBNNTs and the bond curvature is explained based on the viewpoint of hybrid orbital theory. The first-principle calculations for the additions on various types of the SWBNNTs show that not those single-parameter criteria, but the K, in which the two parameters R and theta are involved, can solely determine the structure types of the cycloadditions on the B-N bonds and predict the chemical anisotropy of the SWBNNTs. The larger the K is, the more easily the B-N bond is broken, and the binding energies of the opened structures change linearly with K. For the cycloaddition on SWBNNTs with moderate diameter, the boundary of K for determining whether the B-N bond is broken or not is about 1.45 nm(-1).

Community:

  • [ 1 ] [Li, Jun-Qian]Fuzhou Univ, Dept Chem, Fuzhou 350002, Fujian, Peoples R China
  • [ 2 ] [Li, Jun-Qian]Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China

Reprint 's Address:

  • 李俊钱

    [Li, Jun-Qian]Fuzhou Univ, Dept Chem, Fuzhou 350002, Fujian, Peoples R China

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Source :

JOURNAL OF PHYSICAL CHEMISTRY C

ISSN: 1932-7447

Year: 2008

Issue: 48

Volume: 112

Page: 18787-18792

3 . 3 9 6

JCR@2008

3 . 3 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:1

Cited Count:

WoS CC Cited Count: 7

SCOPUS Cited Count: 7

30 Days PV: 0

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