Density functional theory study of small Ag cluster adsorbed on graphyne

被引：53

作者：

Chen, Dachang ^{[1
]}

Zhang, Xiaoxing ^{[1
,2
]}

Tang, Ju ^{[1
]}

Cui, Hao ^{[2
]}

Li, Yi ^{[1
]}

Zhang, Guangdong ^{[3
]}

Yang, Junting ^{[3
]}

机构：

[1] Wuhan Univ, Sch Elect Engn, Wuhan 430072, Hubei, Peoples R China

[2] Chongqing Univ, State Key Lab Power Transmiss Equipment & Syst Se, Chongqing 400044, Peoples R China

[3] Gansu Elect Power Res Inst, Lanzhou 730070, Gansu, Peoples R China

来源：

APPLIED SURFACE SCIENCE | 2019年 / 465卷

关键词：

Ag cluster; gamma-graphyne; Density functional theory; Adsorption; Electronic properties; OXYGEN REDUCTION REACTION; MAGNETIC-PROPERTIES; OPTICAL-PROPERTIES; DOPED GRAPHENE; ADSORPTION; CARBON; DFT; PD; NANOPARTICLES; GRAPHDIYNE;

D O I：

10.1016/j.apsusc.2018.09.096

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：

Based on the density functional theory study, we investigated the adsorption behavior of small Ag-n nanoclusters (n = 1 to 4) on gamma-graphyne including the adsorption configurations with the minimum total energy, the charge transfer and charge density. The electronic properties including the band structure and density of states (DOS) were also discussed. The results indicated that Ag-2 cluster had the minimum adsorption energy and charge transfer which might result in difficult adsorption process. Except for Ag-2, all the introduction of Ag cluster exhibited n-type doping. For different Ag cluster, the interactions of atomic orbitals between Ag and C atom also varied. Our results can have certain guidance meaning for future study of the physical and chemical properties of modified graphyne or other monolayer materials.

引用

页码：93 / 102

页数：10

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