Affiliation:
1. School of Materials and Metallurgy, University of Science and Technology Liaoning, Anshan 114051, P. R. China
2. School of Chemistry and Life Science, Anshan Normal University, Anshan 114007, P. R. China
Abstract
The structures, electronic and magnetic attributes of the transition metal (TM) doping Mg9O9 tubular clusters have been investigated using the PBE functional. The results display that the ScMg9O9 and NiMg9O9 clusters are more structurally stable than the other TMMg9O9 clusters. An Sc atom replaces the Mg atom at the edge site of the Mg9O9 clusters, which leads to the Mg atom transferring to the top of an adjacent O atom. Ni atom prefers to occupy the bridge site of the Mg–O bond at a side of the Mg9O9 clusters. VMg9O9 and FeMg9O9 display more kinetic activity than the other TMMg9O9 clusters. The TM atoms lost certain electrons except for Co, Cu and Zn. The maximum spin value of the TM atoms for the ground-state TMMg9O9 clusters occurs at Mn.
Funder
Doctoral Scientific Research Foundation of Liaoning Province
Key Fund Project of the National Science Foundation, People's Republic of China
Key Laboratory of Chemical Metallurgy Engineering Liaoning Province, University of Science and Technology Liaoning
Fund Project of University of Science and Technology Liaoning
Publisher
World Scientific Pub Co Pte Lt
Subject
Condensed Matter Physics,Statistical and Nonlinear Physics
Cited by
5 articles.
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