期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 1105, 期 -, 页码 128-134出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molstruc.2015.10.018
关键词
CNT; DFT; Electronic structure; Adsorption; NMR
资金
- Gorgan branch, Islamic Azad University, Gorgan city, Iran
The electronic structure and adsorption properties of the 2,6-dichlorobenzylidene-2,4-dichloroaniline (2,6-DBDA) and 2,4-dichlorobenzylidene-2,4-dichloroaniline (2,4-DBDA) over the surface of single-walled carbon nanotube (SWCNT) were theoretically investigated in the gas phase using the B3LYP/6-311G** method at the level of density functional theory (DFT) calculations. It was found that the adsorption behavior of the 2,6-DBDA and 2,4-DBDA molecules over the perfect (6, 0) carbon nanotube is electrostatic in nature. In comparison of two molecules, the 2,6-DBDA has stronger adsorption on the carbon nanotube than that of the 2,4-DBDA. Our calculations reveal a low sensitivity and weak adsorption between the two molecules and the carbon nanotube. (C) 2015 Elsevier B.V. All rights reserved.
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