Adsorption of Na, Mg, and Al atoms on BN nanotubes

被引：11
作者：
Beheshtian, Javad [1 ]
Peyghan, Ali Ahmadi [2 ]
Bagheri, Zargham [2 ]
机构：
[1] Shahid Rajaee Teacher Training Univ, Dept Chem, Tehran, Iran
[2] Islamic Azad Univ, Islamshahr Branch, Dept Sci, Phys Grp, Tehran, Iran
来源：
THIN SOLID FILMS | 2012年 / 526卷
关键词：
AdatomS; Metals; Boron nitride; Nanotubes; Density functional theory; Adsorption; BORON-NITRIDE NANOTUBES; FIELD-EMISSION; CARBON; CO;
D O I：
10.1016/j.tsf.2012.11.021
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Adsorption of three metals (Na, Mg, and Al) on the surface of BN nanotubes (BNNT) has been investigated by using density functional theory. Adsorption energies for Na and Al atoms have been calculated to be about -0.22 to -0.61 eV, respectively. Upon the metal adsorption, energy gap between highest occupied and lowest unoccupied orbitals of the tube is dramatically decreased, resulting in enhanced electrical conductivity. However, in the case of Mg atom, the low adsorption energy cannot change electronic property of the tube. The semi-conductive BNNT transform to n-type semiconductor after adsorption of Na atom. The metal adsorption modifies work function of the BNNT and consequently the field-emission current densities of metal-BNNT may be significantly enhanced. (C) 2012 Elsevier B. V. All rights reserved.
引用
收藏
页码：139 / 142
页数：4
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