Journal
CHEMICAL PHYSICS LETTERS
Volume 713, Issue -, Pages 58-64Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2018.10.028
Keywords
Structural evolution; Electronic properties; Charge distributions; Critical size; Density functional theory calculations
Funding
- Natural Science Foundation of Shandong Province, China [ZR2018BB040]
- Open Funds of Beijing National Laboratory for Molecular Sciences, China [BNLMS201804]
- research start-up funds (Doctoral Science Foundation) of Heze University, China
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We present a theoretical investigation on the structural evolution and electronic properties of Nb2Sin-/0 (n = 13-20) clusters. The two Nb atoms tend to stay close and occupy the high coordination sites. Their most stable structures can be described as a central axis of Nb-Nb bond surrounded by the Si n frameworks. The structural evolution between Nb2Sin- anions and Nb2Sin neutrals is markedly different. Nb2Si19- is found to be the critical size of forming Nb-2-endohedral structure for anionic clusters, whereas the Nb-2-endohedral structure forms at n = 20 for neutral clusters.
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