DFT study of Ptn, Pdn, and Irn (n=5, 6) clusters adsorbed on graphene: Structural and electronic properties

被引：6

作者：

Ostad, Fahimeh Zargari ^{[1
]}

Ghazi, M. E. ^{[1
]}

Javan, M. ^{[2
]}

Izadifard, Morteza ^{[1
]}

机构：

[1] Shahrood Univ Technol, Fac Phys, Shahrood, Iran

[2] Golestan Univ, Fac Sci, Dept Phys, Gorgan, Golestan, Iran

来源：

PHYSICA B-CONDENSED MATTER | 2019年 / 575卷

关键词：

Transition metal clusters; Graphene layer; Adsorption energy; Density of states; Band structure; MAGNETIC-PROPERTIES; ADSORPTION; HYDROGEN; GAS; 1ST-PRINCIPLES; NANOSHEETS; EXCHANGE; STORAGE;

D O I：

10.1016/j.physb.2019.411678

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Adsorption of the transition metal (TM) clusters (Pt-n, Pd-n, and Ir-n; n = 5, 6) on the graphene (Gr) layer was investigated using the density functional theory (DFT). It was found that the bridge site between neighboring carbon atoms was the most stable one for the Pt, Pd, and Ir adatoms. The results obtained for the lowest energy configurations of the Gr/TMn systems showed that although the binding energy of the clusters increased with the number of their atoms (n), the energy of adsorption of the clusters to the Gr became weaker. The appending of the van der Waals corrections to the DFT increased the energy of adsorption of TMn clusters to the Gr. The electronic charge analysis showed that the charge was transmitted from the TM atoms to the C atoms. The results obtained showed that there was a peak at the Dirac point due to the TM:d states.

引用

页数：5

共 43 条

[1] Adsorption of Cu, Ag, and Au atoms on graphene including van der Waals interactions [J].