Theoretical Study of Boron Nitride Nanotubes with Armchair Forms

被引:20
|
作者
Monajjemi, M. [1 ]
Hosseini, M. Seyed
Molaamin, F. [2 ]
机构
[1] Islamic Azad Univ, Dept Chem, Sci & Res Branch, Tehran, Iran
[2] Islamic Azad Univ, Dept Chem, Qom Branch, Qom, Iran
关键词
Nanotube; boron nitride; Density Functional Theory; Natural Bond Orbital; highest occupied molecular orbital; lowest unoccupied molecular orbital; CARBON NANOTUBE; STABILITY; NMR;
D O I
10.1080/1536383X.2011.629752
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
To investigate the electromagnetic interaction of molecules inside the nanotubes, we studied the nuclear magnetic resonance properties(NMR) and shielding parameters between nanotubes, after optimizing the structure of nanotubes with a formula BxNx (x = 2,3,4,5) with hybrid density functional theory (B3LYP) using the EPR-II basis set. We also performed natural bond orbital (NBO) analysis, which revealed some important atomic and structural features. Besides structural characteristics, the lowest unoccupied molecular orbital and the highest occupied molecular orbital for the lowest energy were calculated to examine the structural stability of the nanotubes. In NBO calculation, graphs of number occupied orbital p of atoms B and N were plotted versus the coefficients linear combinations.
引用
收藏
页码:381 / 393
页数:13
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