Growth mode and structures of magnetic Mn clusters on graphene

Liu, Xiaojie; Wang, Cai-Zhuang

doi:10.1039/C6RA14763A

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

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Abstract

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:

Liu, Xiaojie ^[1]; Wang, Cai-Zhuang ^[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:: 2016-06-22

Research Org.:: Ames Lab., Ames, IA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Natural Science Foundation of China (NSFC)

OSTI Identifier:: 1326836

Report Number(s):: IS-J-9063
Journal ID: ISSN 2046-2069; RSCACL

Grant/Contract Number:: AC02-07CH11358; 11574044; 20150520088JH

Resource 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

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Liu, Xiaojie, and Wang, Cai-Zhuang. Growth mode and structures of magnetic Mn clusters on graphene.  United States: N. p., 2016. 
Web.  https://doi.org/10.1039/C6RA14763A.

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                    Liu, Xiaojie, & Wang, Cai-Zhuang. Growth mode and structures of magnetic Mn clusters on graphene.  United States.  https://doi.org/10.1039/C6RA14763A

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                    Liu, Xiaojie, and Wang, Cai-Zhuang. Wed .  
"Growth mode and structures of magnetic Mn clusters on graphene".  United States.  https://doi.org/10.1039/C6RA14763A.  https://www.osti.gov/servlets/purl/1326836.

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@article{osti_1326836,

  title        = {Growth mode and structures of magnetic Mn clusters on graphene},

  author       = {Liu, Xiaojie and Wang, Cai-Zhuang},

  abstractNote = {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.},

  doi          = {10.1039/C6RA14763A},

  journal      = {RSC Advances},

  number       = 69,

  volume       = 6,

  place        = {United States},

  year         = {2016},

  month        = {6}

}

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