纳米团簇
Atom(片上系统)
电子亲和性(数据页)
电子结构
密度泛函理论
原子物理学
电离
电离能
星团(航天器)
材料科学
结合能
化学物理
电子
化学
纳米技术
分子物理学
计算化学
离子
物理
分子
量子力学
有机化学
计算机科学
程序设计语言
嵌入式系统
标识
DOI:10.29233/sdufeffd.1089379
摘要
In this study, the structural and electronic properties of NaxSy (x+y=5) nanoclusters were investigated by density functional theory (DFT). Na-S is a material with potential in battery technologies. Therefore the smallest configurations of Na and S alloys are essential for applications in nanotechnology. Because electronic properties depend on the geometric structure, the minimum energy configurations were presented in detail. The most stable systems were determined as S5 and NaS4. The highest HLG value was obtained for the Na2S3 nanocluster. HLG values decrease with Na and S atom increase in bare clusters. Adding the S atoms to Na clusters or Na atoms to S clusters reduces the HLG values in general. Ionization potential and electron affinity values of clusters were also presented.
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