1.
RSC Adv
; 8(72): 41552-41560, 2018 Dec 07.
Article
in English
| MEDLINE
| ID: mdl-35559304
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.