Article ID Journal Published Year Pages File Type
5418567 Journal of Molecular Structure: THEOCHEM 2006 11 Pages PDF
Abstract
The geometries and stabilities of mono-BN doped (5,5) armchair single-walled carbon nanotube (ASWCNT) isomers for a smaller C50H20 model are first investigated by both AM1 and HF/4-31G methods. The calculations suggest that both the two methods obtain similar results, demonstrating that the AM1 method is reliable in calculating the properties of BN-doped ASWCNT isomers. Then, the equilibrium structures and relative stabilities of the mono-, di-, and tri-BN doped isomers for a larger (5,5) ASWCNT model (C110H20) are further studied based on AM1 level. For mono-BN doped ASWCNT, the thermodynamic stabilities of its isomers in general decrease with the separation between two heteroatoms, and the isomer with two neighbored B and N atoms is the most stable one. For di- or tri-BN doped ASWCNT isomers, the N-N and B-B bonds should be avoided and the isomer with a B-N-B-N or B-N-B-N-B-N chain in same hexagon is the most stable one. The BN-doping generally enhances the redox and electron excitation properties of BN-doped ASWCNT isomers compared with their host tube, and their stabilities increase with their diameter enlargement on the whole.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Authors
, , , , , , , , , , ,