Adsorption behaviour of Al atoms on the surface of perfect and defective graphene: a first principle study

被引：2
|
作者：
Huang, Jingtao [1 ]
Liu, Yong [1 ,2 ]
Chen, Jiaying [1 ]
Lai, Zhonghong [3 ]
Hu, Jin [1 ]
Zhou, Fei [4 ]
Li, Mingwei [5 ]
Zhu, Jingchuan [1 ,2 ]
机构：
[1] Harbin Inst Technol, Sch Mat Sci & Engn, Harbin 150001, Peoples R China
[2] Harbin Inst Technol, Natl Key Lab Precis Hot Proc Met, Harbin, Peoples R China
[3] Harbin Inst Technol, Ctr Anal Measurement & Comp, Harbin, Peoples R China
[4] Southwest Univ Sci & Technol, Sch Mat Sci & Engn, State Key Lab Environm Friendly Energy Mat, Mianyang, Sichuan, Peoples R China
[5] Harbin Inst Technol, Natl Key Lab Precis Heat Proc Met, Harbin, Peoples R China
来源：
MOLECULAR PHYSICS | 2022年 / 120卷 / 18期
基金：
中国博士后科学基金;
关键词：
Adsorption behaviour; electronic structure; graphene; defective; first-principles calculations; VALLEY POLARIZATION; MOS2; MONOLAYERS; VACANCIES; CARBON; TI;
D O I：
10.1080/00268976.2022.2121231
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 this paper, we have conducted a systematic research on the single- and double-sided adsorption models of Al atoms on the surface of graphene. The results show that the adsorption energy of singlesided Al atoms on each active site on perfect graphene is about -1.0 eV. When a single C vacancy exists, the adsorption energy of Al atom on the surface of single-vacancy graphene is -5.42 eV, and when two C vacancies exist, the adsorption energy of Al atom on the surface of double-vacancy graphene is -2.76 eV. Subsequently, the adsorption behaviour of Al atoms on both sides of graphene was systematically studied. The calculation results showed that the adsorption energy of Al atoms on both sides of perfect graphene was twice that of Al atoms on one side of perfect graphene. At the same time, when Al atoms are adsorbed on both sides of graphene with vacancies, the adsorption performance is improved from -2.25 eV to -4.84 eV. In conclusion, the existence of vacancies is of great significance for the adsorption performance of Al atoms on the graphene surface. Our research results provide a theoretical basis for the further development of graphene-metal matrix composites. [GRAPHICS]
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页数：11
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