Structures, stabilities and electronic properties of the bimetal V2-doped Sin (n = 1–10) clusters: a density functional investigation

Structures, stabilities and electronic properties of mixed silicon/vanadium clusters (V 2 Si n ; n  = 1–10) have been investigated systematically using the CALYPSO structural searching approach and density functional theory calculations. Results indicate two vanadium atoms tend to form V 2 bond enca...

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Bibliographic Details
Published in:The European physical journal. D, Atomic, molecular, and optical physics Atomic, molecular, and optical physics, 2020, Vol.74 (6), Article 111
Main Authors: Li, Chenggang, Chen, Weiguang, Cui, Yingqi, Li, Wenjing, Li, Guolei, Ma, Yu, Li, Hongfei, Ren, Baozeng, Hu, Yanfei
Format: Article
Language:English
Subjects:
Applications of Nonlinear Dynamics and Chaos Theory
Atomic
Atomic properties
Bimetals
Charge transfer
Clusters
Density functional theory
Molecular
Optical and Plasma Physics
Physical Chemistry
Physics
Physics and Astronomy
Properties (attributes)
Quantum Information Technology
Quantum Physics
Regular Article
Silicon
Spectroscopy/Spectrometry
Spintronics
Stability analysis
Vanadium
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Summary:Structures, stabilities and electronic properties of mixed silicon/vanadium clusters (V 2 Si n ; n  = 1–10) have been investigated systematically using the CALYPSO structural searching approach and density functional theory calculations. Results indicate two vanadium atoms tend to form V 2 bond encapsulated gradually into silicon cages with the increasing number of silicon atoms. Analyses of stabilities reveal that V 2 Si 6 has the highest stability and the doping of two vanadium atoms makes the stabilities of silicon clusters decrease. At last, charge transfer, Mayer bond order, electron localization function, IR and Raman spectrum are operative for characterizing and rationalizing the electronic properties of doped clusters. Graphical abstract
ISSN:1434-6060
1434-6079
DOI:10.1140/epjd/e2020-10055-2