密度泛函理论
材料科学
石墨烯
电化学
化学
星团(航天器)
电子结构
分子物理学
吸附
结晶学
作者
Fahimeh Zargari Ostad,Mohammad Ebrahim Ghazi,Masoud Bezi Javan,Morteza Izadifard
标识
DOI:10.1016/j.physb.2019.411678
摘要
Abstract Adsorption of the transition metal (TM) clusters (Ptn, Pdn, and Irn; 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.
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