Structures and Electronic Properties of TinV (n = 1-16) Clusters: First-Principles Calculations

Structures and electronic properties of TinV (n = 1-16) clusters have been investigated using density functional theory with the generalized gradient approximatio. The calculations have shown that the TinV clusters favor compact spherical structures having similar conformations to the pure Tin clusters. The results show that the vanadium atom remains on the surface when n ≤ 8 and n = 16, while for n = 9-15, it occupies the endohedral position. The Ti6V, Ti12V, and Ti14V clusters are found to be more stable than their neighbors, consistent with pure Tin clusters that have the same size. Additionally Ti4V has been found to be also magic, consistent with recent reports of B- and Al-doped Ti clusters. Small TinV (n ≤ 4) clusters exhibit a transition from metallic-like to semimetallic electronic structure, while for n = 5 onward, no significant changes are observed compared with pure Tin clusters. © 2016 American Chemical Society.

Calculations; Electronic properties; Electronic structure; Al doped; Endohedrals; First-principles calculation; Generalized gradients; Semimetallic electronic structure; Spherical structures; Density functional theory

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