First-principle Theoretical Study of Structures and Properties of Finite-length Y-shaped Carbon Nanotubes

Chem. J. Chinese Universities

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First-principle Theoretical Study of Structures and Properties of Finite-length Y-shaped Carbon Nanotubes

XUE Bing-Chun, CAI Wen-Sheng, SHAO Xue-Guang*

Department of Chemistry, Nankai University, Tianjin 300071, China

Received:2008-10-25 Revised:1900-01-01 Online:2008-12-10 Published:2008-12-10
Contact: SHAO Xue-Guang

Abstract

Abstract: The geometry and electronic structure of finite-length(4,4) Y-shaped carbon nanotubes(CNTs) were investigated using density functional theory with GGA-PW91 method. The results indicate that the difference between the Y-shaped CNT and the pristine one is remarkable due to the influence of the defects in the junctions of the former. Furthermore, the structures and properties of Y-shaped CNTs are found to be rela-ted to the length of the CNT branch. By comparing the properties of the Y-shaped CNTs with different lengths, the length-dependent oscillation behavior including structure, energy gap and electronic property were observed when the length is longer than 1 nm.

Key words: Finite-length Y-shaped carbon nanotube, Geometry, Electronic structure and property

CLC Number:

O641

TrendMD:

XUE Bing-Chun, CAI Wen-Sheng, SHAO Xue-Guang*. First-principle Theoretical Study of Structures and Properties of Finite-length Y-shaped Carbon Nanotubes[J]. Chem. J. Chinese Universities, doi: .

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First-principle Theoretical Study of Structures and Properties of Finite-length Y-shaped Carbon Nanotubes

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