A computational study of adenine, uracil, and cytosine adsorption upon AlN and BN nano-cages

被引：89

作者：

Baei, Mohammad T. ^{[1
]}

Taghartapeh, Mohammad Ramezani ^{[2
]}

Lemeski, E. Tazikeh ^{[3
]}

Soltani, Alireza ^{[2
]}

机构：

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

[2] Islamic Azad Univ, Gorgan Branch, Young Res & Elite Club, Gorgan, Iran

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

来源：

PHYSICA B-CONDENSED MATTER | 2014年 / 444卷

关键词：

Adsorption; DFT; Nucleobases; B12N12; Al12N12; DENSITY-FUNCTIONAL THEORY; BORON-NITRIDE NANOTUBES; AB-INITIO; SCN-CHEMISORPTION; HYDROGEN STORAGE; CARBON NANOTUBES; B12N12; DFT; FULLERENES; GRAPHENE;

D O I：

10.1016/j.physb.2014.03.013

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Density-fifnctional theory calculations are used to investigate the interaction of Al12N12 and B12N12 clusters with the adenine (A), uracil (U), and cytosine (C) molecules. The current calculations demonstrate that these hybrid adsorbent materials are able to adsorb the adenine, uracil, and cytosine molecules through exothermic processes. Our theoretical results reveal improvement in the adsorption of adenine, uracil, and cytosine on Al12N12 and B12N12. It is observed that B12N12 is highly sensitive to adenine, uracil, and cytosine compared with Al12N12 to serve as a biochemical sensor. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：6 / 13

页数：8

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