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Title: Growth mode and structures of magnetic Mn clusters on graphene

We present a systematic study of Mn clusters on graphene by first-principles calculations. We show that the growth of Mn on graphene follows a three-dimensional (3D) mode. Both adsorption and attachment energies show that (Mn) 3 and (Mn) 6 on graphene are energetically favorable in the size range (Mn) 1-7. Moreover, larger formation energy for Mn cluster on graphene implies the incoming Mn atoms are likely to nucleate and grow into bigger and bigger Mn clusters on graphene. The magnetic moments of (Mn) 1,5,7 on graphene are enhanced by 11%, 186%, and 26% from their values at free-standing clusters, respectively. By contrast, the net magnetic moment of (Mn) 2,3,4,6 on graphene is reduced from that of the corresponding free-standing clusters. The origin of the magnetic moment changes can be attributed to the charge transfer within the Mn clusters and between the clusters and graphene upon adsorption.
 [1] ;  [2]
  1. Northeast Normal Univ., Changchun (China). Center for Quantum Sciences, School of Physics
  2. Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
Publication Date:
OSTI Identifier:
Report Number(s):
Journal ID: ISSN 2046-2069; RSCACL
Grant/Contract Number:
AC02-07CH11358; 11574044; 20150520088JH
Accepted Manuscript
Journal Name:
RSC Advances
Additional Journal Information:
Journal Volume: 6; Journal Issue: 69; Journal ID: ISSN 2046-2069
Royal Society of Chemistry
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Natural Science Foundation of China (NNSFC)
Country of Publication:
United States