Structural Evolution Study of Titanium-Vanadium-Niobium Nanoparticles from Single to Multicomponent Systems.

ABSTRACT: In this article, the revised basin-hopping with mirror-rotation sampling combined with density functional theory, which was proposed by our previous study, was used to study the structural property of Ti _n (n = 3m, m = 1-7), V _n (n = 3m, m = 1-7), Nb _n (n = 3m, m = 1-7), and Ti _n V _n Nb _n (n = 1-7) systems. We found that equiatomic Ti _n V _n Nb _n (n = 1-7) systems do not change their lowest energy structures relative to the same size Ti _n (n = 3m, m = 1-7), V _n (n = 3m, m = 1-7),

SUBMITTER: Liu YR 

PROVIDER: S-EPMC11561758 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature