Interaction of pure and metal atom substituted carbon nanocages with CNCl: a DFT study

被引：21

作者：

Baei, Mohammad T. ^{[1
]}

Taghartapeh, Mohammad Ramezani ^{[2
]}

Soltani, Alireza ^{[3
]}

Amirabadi, Komail Hosseni ^{[2
]}

Gholami, Niloofar ^{[2
]}

机构：

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

[2] Islamic Azad Univ, Gorgan Branch, Young Researchers & Elites Club, Gorgan, Iran

[3] Golestan Univ Med Sci, Rheumatol Res Ctr, Gorgan, Iran

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B | 2017年 / 11卷 / 02期

关键词：

carbon nano-cages; CNCl; doping; DFT; sensor; CYANOGEN CHLORIDE; DOPED FULLERENES; ADSORPTION; C-60; NANOTUBES; SENSOR;

D O I：

10.1134/S1990793117020154

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

Here, we studied the sensing ability of pure C-24, C-32, C-60, B-, and AlC59 nano-cages toward the CNCl molecule using DFT calculations. Noticeably, the adsorption energies of CNCl-AlC59 and ClCN-BC59 with-1.174 and-0.382 eV which were more than other adsorption configurations (C-24, C-32, C-60) standing for higher detection of these systems. On the other hand, concerning dipole change detection, the CNCl-AlC59 and ClCN-BC59 were recognized as the most promising sensor systems introduced at the present study with the dipole moment values of 13.87 and 10.17 Debye. The recovery time for all adsorption configurations were negligible.

引用

页码：354 / 360

页数：7

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