Probing the Structural, Electronic, and Magnetic Properties of Ag n V (n = 1–12) Clusters
نویسندگان
چکیده
منابع مشابه
Investigation of structural and electronic properties of small Au n Cu m (n+m≤5) nano-clusters for Oxygen adsorption
In this study, the structures, the IR spectroscopy, and the electronic properties of AunCum (n+m≤5) bimetallic clusters were studied and compared with those of pure gold and copper clusters using the generalized gradient approximation (GGA) and exchange correlation density functional theory (DFT). The study of an O2-AunCum system is important to identify the promotion effects of each of the two...
متن کاملProbing the Structural, Electronic, and Magnetic Properties of AgnV (n = 1–12) Clusters
The structural, electronic, and magnetic properties of Ag n V (n = 1-12) clusters have been studied using density functional theory and CALYPSO structure searching method. Geometry optimizations manifest that a vanadium atom in low-energy AgnV clusters favors the most highly coordinated location. The substitution of one V atom for an Ag atom in Ag n + 1 (n ≥ 5) cluster modifies the lowest energ...
متن کاملInvestigation of structural and electronic properties of small Au n Cu m (n+m≤5) nano-clusters for Oxygen adsorption
In this study, the structures, the IR spectroscopy, and the electronic properties of AunCum (n+m≤5) bimetallic clusters were studied and compared with those of pure gold and copper clusters using the generalized gradient approximation (GGA) and exchange correlation density functional theory (DFT). The study of an O2-AunCum system is important to identify the promotion effects of each of the two...
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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 اولinvestigation of structural and electronic properties of small au n cu m (n+m≤5) nano-clusters for oxygen adsorption
in this study, the structures, the ir spectroscopy, and the electronic properties of auncum (n+m≤5) bimetallic clusters were studied and compared with those of pure gold and copper clusters using the generalized gradient approximation (gga) and exchange correlation density functional theory (dft). the study of an o2-auncum system is important to identify the promotion effects of each of the two...
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ژورنال
عنوان ژورنال: Nanoscale Research Letters
سال: 2017
ISSN: 1931-7573,1556-276X
DOI: 10.1186/s11671-017-2394-0