Magnetic Superatoms in VLin (n = 1–13) Clusters: A First-Principles Prediction

• DOI: 10.1021/jp410489g
• Publication Date: 2013-11-13T21:49:25Z
• Authors: Meng Zhang; Jianfei Zhang; Xiaojuan Feng; Hongyu Zhang; Lixia Zhao; Youhua Luo; Wei Cao
• Keywords: 01 natural sciences; 0104 chemical sciences

We demonstrated a first-principles investigation to search for magnetic superatoms in the vanadium-doped lithium clusters VLi(n) (n = 1-13). The stabilities of were determined through geometrical and electronic optimizations. It is found that growth pattern 3-space follows adding Li atom capped on VLi(n-1) clusters. All doped show larger relative binding energies compared with pure Li(n+1) partners display tunable properties. When n 8-13, adopt cage-like structure an endohedral V are identified as their moments successively decreasing from 5 0 μB. isolated VLi8 superatom emphasized due its robust moment well high structural chemical stability analogue single Mn(2+) ion. Molecular orbitals analysis shows has configuration 1S(2)1P(6)1D(5), exhibiting Hund's filling rule maximizing spin-like atoms. Electronic shell structures 1S(2) 1P(6) virtually unchanged Li9 cluster substitutes embedded atom, indicating electron-shell-closing model valid explaining stabilities. results tailored building blocks nanomaterials can be formed by seeding dopants into alkali metal cages.