Journal
FRONTIERS OF PHYSICS
Volume 9, Issue 2, Pages 210-218Publisher
HIGHER EDUCATION PRESS
DOI: 10.1007/s11467-013-0398-5
Keywords
structure; stability; electronic and magnetic properties; HoSin cluster
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Funding
- National Natural Science Foundation of China [11104231]
- Natural Science Foundation of Henan Province Education Department [2011B140008]
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The structure, electronic and magnetic properties of HoSin(n = 1-12, 20) clusters have been widely investigated by first-principles calculation method based on density functional theory (DFT). From our calculation results, we find that for HoSin(n = 1-12) clusters except n = 7, 10, the most stable structures are a replacement of Si atom in the corresponding pure Sin+1 clusters by Ho atom. The doping of Ho atom makes the stability of Si clusters enhance remarkably, and HoSin(n = 2, 5, 8, 11) clusters are more stable than their neighboring clusters. The magnetic moment of Ho atom in HoSin(n = 1-12, 20) clusters mainly comes from 4f electron of Ho, and never quenches.
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