Density-functional calculations of M(n)C(M = Fe, Co, Ni, Cu, n=1-6) clusters

作者：Zhang Z X; Cao B B; Duan H M^*

来源：Journal of Molecular Structure (Theochem), 2008, 863(1-3): 22-27.

DOI：10.1016/j.theochem.2008.05.015

• cluster
• density-functional theory
• ground state

The structural, energetic and magnetic properties of M(n)C(M = Fe, Co, Ni, Cu, n = 1-6) Clusters are systematically investigated by density-functional calculations. We found that the ground-state geometrical structures Of M,,C Clusters are different from those Of pure M(n+1) clusters. Fe(4)C, Ni(2)C and Cu(4)C possess relatively higher stabilities. Doping of a C atom enhances the binding energy of M(n) Clusters, and the binding energies of Fe(n)-C, Co(n)-C and Ni(n)-C are stronger than that of Cu(n)-C.

• 出版日期2008-8-30
• 单位新疆大学