Density-Functional Theory Study on Neutral and Charged MnC2 (M = Fe, Co, Ni, Cu; n=1-5) Clusters

作者：Zhang B^*; Cao B B; Chen C; Zhang J; Duan H M

来源：Journal of Cluster Science, 2013, 24(1): 197-207.

DOI：10.1007/s10876-012-0543-2

• Clusters
• Density-functional theory
• Ground-state properties

The ground-state geometrical and electronic properties of neutral and charged M (n) C-2 (M = Fe, Co, Ni, Cu; n = 1-5) clusters are systematically investigated by density-functional calculations. The growth evolution trends of neutral and charged Fe (n) C-2, Co (n) C-2, Ni (n) C-2 and Cu (n) C-2 (n = 1-5) clusters are all from lower to higher dimensionality, while it is special for Cu (n) C (2) (+/-) (n = 1-5) clusters which favor planer growth model. The space directional distributions of Co and Ni indicate stronger magnetic anisotropy than that in Cu atoms. Compare with experimental data (photoelectron spectroscopy), our results are in good agreement. The interaction strengths between metal and carbon atoms in TM-C (TM = Fe, Co, Ni) clusters are comparable and are obviously larger than that in Cu-C clusters, and this interaction strengths also decrease through the sequence: cation > neutral > anion, which may be crucial in exploring the differences in the growth mechanisms of metal-carbon nano-materials.

• 出版日期2013-3
• 单位新疆大学; 西安交通大学