960化工网
Stability of the V and Co atomic wires: a first-principles study
Bao-Ru Wang,Qing-Min Ma,Zun Xie
RSC Advances Pub Date : 12/12/2018 00:00:00 , DOI:10.1039/C8RA07895E
Abstract

We employ density-functional theory calculations plus pseudopotentials with the projector-augmented wave method to investigate the structural stability and electromagnetic characteristics of two infinite atomic wires made of vanadium (V) and cobalt (Co). We identify five stable V atomic wires and four stable Co atomic wires. The H structure of the V atomic wire shows semiconductor characteristics, and the other four structures show metallic properties. None of the V chains has magnetism. On the other hand, the four stable Co atomic wires have metal properties. The dimerized Co atomic chain is shown to be ferromagnetic with a maximum spin magnetic moment.

Graphical abstract: Stability of the V and Co atomic wires: a first-principles study
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