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_nV_nNb_n (n = 1–7) systems. We found that equiatomic Ti_nV_nNb_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), and Nb_n (n = 3m, m = 1–7) systems, and this indicates that the nanoparticles composed of titanium, vanadium, or niobium elements may have similar energy morphologies when the atomic number is the same. Based on the low-energy structural similarity of titanium–vanadium–niobium systems between single and multicomponent, we used the element space position replacement (ESPR) method to reconstruct the low-energy structure of Ti_nV_nNb_n (n = 1–7) systems. For the Ti₇V₇Nb₇ system, the average sampling step of 10 separate searches of the BH-MRS method is 1226 more than that of the ESPR method to find the lowest energy structure (six-ring layered structure). The electronic property calculation shows that using equiatomic vanadium and niobium elements to replace titanium element in the Ti_n (n = 3m, m = 1–7) system may not change its stability, and the Ti_n (n = 3m, m = 1–7) system has better electron trapping ability than V_n (n = 3m, m = 1–7), Nb_n (n = 3m, m = 1–7), and Ti_nV_nNb_n (n = 1–7) systems. Our method and results can be helpful for the design of nanostructures of transition metals with better catalytic properties.