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.
- Authors:
-
[1]
; [2]
- Northeast Normal Univ., Changchun (China). Center for Quantum Sciences, School of Physics
- Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
- Publication Date:
- Report Number(s):
- IS-J-9063
Journal ID: ISSN 2046-2069; RSCACL
- Grant/Contract Number:
- AC02-07CH11358; 11574044; 20150520088JH
- Type:
- Accepted Manuscript
- Journal Name:
- RSC Advances
- Additional Journal Information:
- Journal Volume: 6; Journal Issue: 69; Journal ID: ISSN 2046-2069
- Publisher:
- 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
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
- OSTI Identifier:
- 1326836
- Free Publicly Accessible Full Text
-
Accepted Manuscript (DOE)
- Publisher's Version of Record
- https://doi.org/10.1039/C6RA14763A