A large gap opening of graphene induced by the adsorption of CO on the Al-doped site

被引：83
作者：
Peyghan, Ali Ahmadi [1 ]
Noei, Maziar [2 ]
Tabar, Mohammad Bigdeli [3 ]
机构：
[1] Islamic Azad Univ, Cent Tehran Branch, Young Researchers & Elite Club, Tehran, Iran
[2] Islamic Azad Univ, Mahshahr Branch, Dept Chem, Mahshahr, Iran
[3] Islamic Azad Univ, Islamshahr Branch, Dept Sci, Phys Grp, Tehran, Iran
来源：
JOURNAL OF MOLECULAR MODELING | 2013年 / 19卷 / 08期
关键词：
Bandgap; DFT; Graphene; Sensor; NANO-CAGE; B12N12; AL12N12; SENSOR;
D O I：
10.1007/s00894-013-1832-x
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
We investigated CO adsorption on the pristine, Stone-Wales (SW) defected, Al- and Si- doped graphenes by using density functional calculations in terms of geometric, energetic and electronic properties. It was found that CO molecule is weakly adsorbed on the pristine and SW defected graphenes and their electronic properties were slightly changed. The Al- and Si- doped graphenes show high reactivity toward CO, so calculated adoption energies are about -11.40 and -13.75 kcal mol(-1) in the most favorable states. It was found that, among all the structures, the electronic properties of Al-doped graphene are strongly sensitive to the presence of CO molecule. We demonstrate the existence of a large E-g opening of 0.87 eV in graphene which is induced by Al-doping and CO adsorption.
引用
收藏
页码：3007 / 3014
页数：8
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