Adsorption Properties of Oxygen on H-Capped (5,5) Boron Nitride Nanotube (BNNT)- A Density Functional Theory

被引：11

作者：

Baei, Mohammad T. ^{[1
]}

Kaveh, F. ^{[2
]}

Torabi, P. ^{[3
]}

Sayyad-Alangi, S. Zahra ^{[1
]}

机构：

[1] Islamic Azad Univ, Azadshahr Branch, Dept Chem, Azadshahr, Golestan, Iran

[2] Islamic Azad Univ, Gorgan Branch, Dept Chem, Gorgan, Iran

[3] Islamic Azad Univ, Mahshahr Branch, Dept Chem, Mahshahr, Iran

来源：

E-JOURNAL OF CHEMISTRY | 2011年 / 8卷 / 02期

关键词：

Boron nitride nanotube (BNNT); Adsorption; DFT;

D O I：

10.1155/2011/912894

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The density functional theory (DFT) has been used to simultaneously investigate physic/chemi-sorption properties of oxygen on the (5, 5) boron nitride nanotube (BNNT). Geometry optimizations were carried out at B3LYP/6-31G* level of theory using gaussian 98 suites of program. physisorption of O-2 outside the BNNT with a vertical orientation to the tube axis above a boron atom is the most stable state of physisorption and its binding energy is -0.775 kcal/mol. In the chemisorption of O-2 molecule, the most stable state is above two adjacent B and N atoms of a hexagon with a B-N bond length of 2.503 angstrom and the binding energy of adsorbed oxygen atoms -14.389 kcal/mol. Based on these results, We also provide the effects of O-2 adsorption on the electronic properties of BNNTs.

引用

页码：609 / 614

页数：6

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