Atomic carbon growth on yttrium clusters: Relativistic density functional theory investigations

作者：Jia, Hui-Lin; Wang, Bao-Ru; Ma, Qing-Min; Xie, Zun^*

来源：Computational and Theoretical Chemistry, 2016, 1084: 59-66.

DOI：10.1016/j.comptc.2016.03.015

• Relativistic density-functional theory
• C@Y-6 sub-cluster
• Relative stability
• Closed electron shell

The geometries, stabilities, and electromagnetic characteristics of CY (n = 1-14) clusters have been systematically investigated using relativistic density functional theory with the generalized gradient approximation. The growth process of CY (n = 1-14) clusters can be divided into three phases. First, the C atom replaces a surface atom of Yn+1 cluster when n < 6. For the cluster with n = 6, the C atom goes into the center of a tetragonal bipyramid and the C@Y-6 cluster is formed. Over the range from n = 7 to 14, Y atoms are successively capped onto the C@Y-6 sub-cluster. Due to the C doping, the stability of clusters is enhanced and the magnetic moments are reduced compared to the corresponding pure yttrium clusters. In particular, doping with a carbon atom whether at the surface or in the subsurface can make some clusters transition from an open electronic shell to a closed electron shell.

• 出版日期2016-5-15
• 单位河北科技大学; 河北师范大学