石墨
纳米团簇
密度泛函理论
Atom(片上系统)
原子轨道
吸附
材料科学
化学物理
兴奋剂
电荷(物理)
星团(航天器)
态密度
电荷密度
计算化学
单层
原子物理学
纳米技术
化学
物理化学
凝聚态物理
物理
量子力学
电子
嵌入式系统
光电子学
程序设计语言
计算机科学
作者
Dachang Chen,Xiaoxing Zhang,Ju Tang,Hao Cui,Guangdong Zhang,Junting Yang
标识
DOI:10.1016/j.apsusc.2018.09.096
摘要
Based on the density functional theory study, we investigated the adsorption behavior of small Agn nanoclusters (n = 1 to 4) on γ-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 Ag2 cluster had the minimum adsorption energy and charge transfer which might result in difficult adsorption process. Except for Ag2, 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.
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