期刊论文

Liew, K. M.

英文

Carbon

0008-6223

2011

49

2

677-683

10.1016/j.carbon.2010.10.017

The geometric structures of armchair C(5,5)@BN(n,n) and zigzag C(9,0)@BN(m,0) nanotubes (n = 8–15; m = 15–22) are optimized, the radii of the inner and outer tubes are calculated both when nested and in a free state, and their RDF is analyzed. The radii of the inner tube decrease and the radii of the outer tube increase when n ⩽ 9, m ⩽ 16, whereas the opposite occurs for n ⩾ 11, m ⩾ 19. This indicates the presence of corresponding repulsive and attraction interactions between the inner CNT and the outer

本校为第一机构

The structural stability of a coaxial carbon nanotube inside a boron-nitride nanotube (C@BNNT) is investigated by molecular dynamics simulation. The geometric structures of armchair C(5,5)@BN(n,n) and zigzag C(9,0)@BN(m,0) nanotubes (n = 8-15;m = 15-22) are optimized by the density functional theory method using the DMol3 code. A comparison of the variation in the tube radius and analyses of the bind energy and radial distribution function show that the best BN(n,n) nanotubes for coupling with C(5,5) to form C(5,5)@BN(n,n) are BN(10,10), and the best BN(m,0) nanotubes for coupling with C(9,0) ...