SWNT-amino acid interactions: A theoretical study

被引：44

作者：

de Leon, Aned ^{[2
]}

Jalbout, Abraham F. ^{[1
]}

Basiuk, Vladimir A. ^{[2
]}

机构：

[1] Univ Nacl Autonoma Mexico, Inst Quim, Mexico City 04510, DF, Mexico

[2] Univ Nacl Autonoma Mexico, Inst Ciencias Nucl, Mexico City 04510, DF, Mexico

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 457卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2008.03.079

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In the present work we discuss the interactions between an armchair (5, 5) single walled carbon nanotube (SWNT) and amino acids. After multiple configurations and test calculations we have deduced that the highest dissociation energies are obtained when metallic SWNT systems interact with biological molecules. The DFT-BLYP/DND calculations reveal that the most favorable interactions of the SWNT system is with arginine, cysteine, alanine and asparagine which is related to the backbone structure of the corresponding amino acids. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：185 / 190

页数：6

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