Nitrotyrosine adsorption on defective graphene: A density functional theory study

被引：10

作者：

Majidi, R. ^{[1
]}

Karami, A. R. ^{[2
]}

机构：

[1] Shahid Rajaee Teacher Training Univ, Dept Phys, Tehran 1678815811, Iran

[2] Shahid Rajaee Teacher Training Univ, Dept Chem, Tehran 1678815811, Iran

来源：

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES | 2015年 / 70卷

关键词：

Nitrotyrosine; Stone-Wales defect; 5-9 single vacancy; 5-8-5 double vacancy; Electronic property; Density functional theory; PROTEIN-TYROSINE NITRATION; EPITAXIAL GRAPHENE; CARBON NANOTUBES; WALES DEFECTS; MOLECULES; LAYERS;

D O I：

10.1016/j.physe.2015.03.007

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

We have applied density functional theory to study adsorption of nitrotyrosine on perfect and defective graphene sheets. The graphene sheets with Stone-Wales (SW) defect, pentagon-nonagon (5-9) single vacancy, and pentagon-octagon-pentagon (5-8-5) double vacancy were considered. The calculations of adsorption energy showed that nitrotyrosine presents a more strong interaction with defective graphene rather than with perfect graphene sheet. The order of interaction strength is: SW > 5-9 > 5-8-5 > perfect graphene. It is found that the electronic properties of perfect and defective graphene are sensitive to the presence of nitrotyrosine. Hence, graphene sheets can be considered as a good sensor for detection of nitrotyrosine molecule which is observed in connection with several human disorders, such as Parkinson's and Alzheimer's disease. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：170 / 175

页数：6

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