Structural and electronic properties of Aun−xPtx (n = 2–14; x ⩽ n) clusters: The density functional theory investigation
نویسندگان
چکیده
منابع مشابه
Density Functional Study on Stability and Structural Properties of Cu n clusters
In this research DFT/B3LYP method has been employed to investigate the geometrical structures,relative stabilities, and electronic properties of Cun (n=3–10) clusters for clarifying the effect of sizeon the properties. Through a careful analysis of the successive binding energies, second-orderdifference of energy and the highest occupied-lowest unoccupied molecular orbital energy gaps as afunct...
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boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...
15 صفحه اولdensity functional study on stability and structural properties of cu n clusters
in this research dft/b3lyp method has been employed to investigate the geometrical structures,relative stabilities, and electronic properties of cun (n=3–10) clusters for clarifying the effect of sizeon the properties. through a careful analysis of the successive binding energies, second-orderdifference of energy and the highest occupied-lowest unoccupied molecular orbital energy gaps as afunct...
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ژورنال
عنوان ژورنال: AIP Advances
سال: 2014
ISSN: 2158-3226
DOI: 10.1063/1.4869019