First principle investigation into structural growth and magnetic properties in GenCr clusters for n=1-13

The ground state structures and their magnetic properties have been investigated for GenCr clusters (1 <= n <= 13) using spin polarized density functional theory. The growth behavior of GenCr clusters for n <= 13 shows preference of Cr atom to stabilize at the exohedral position. The binding energy increases with the increase in cluster size, but shows a small decrease w.r.t. pure Ge-n clusters. Interestingly, the magnetic moment in Cr doped Gen is found to be either 4 mu(B) or 6 mu(B) and shows no sign of magnetic quenching in any of the ground state structures and isomers investigated up to n=13. It is found that the magnetic moment is mainly localized at the Cr atom along with small induced magnetic moment on surrounding Ge atoms. The results are consistent with the available theoretical results for n <= 5. (C) 2012 Elsevier B.V. All rights reserved.