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Title: Stability, Energetics, and Magnetic States of Cobalt Adatoms on Graphene

Abstract

We investigate the stability and electronic properties of single Co atoms on graphene with near-exact many-body calculations. A frozen-orbital embedding scheme was combined with auxiliary-field quantum Monte Carlo to increase the reach in system sizes. Several energy minima are found as a function of the distance h between Co and graphene. Energetics only permit the Co atom to occupy the top site at h=2.2 Å in a high-spin 3d84s1 state, and the van der Waals region at h=3.3 Å in a high-spin 3d74s2 state. Here, the findings provide an explanation for recent experimental results with Co on free-standing graphene.

Authors:
 [1];  [1];  [1];  [1]
  1. College of William and Mary, Williamsburg, VA (United States). Dept. of Physics
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC); National Science Foundation (NSF)
OSTI Identifier:
1565373
Alternate Identifier(s):
OSTI ID: 1180065
Grant/Contract Number:  
AC05-00OR22725; FG02-09ER16046
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 113; Journal Issue: 17; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; Physics

Citation Formats

Virgus, Yudistira, Purwanto, Wirawan, Krakauer, Henry, and Zhang, Shiwei. Stability, Energetics, and Magnetic States of Cobalt Adatoms on Graphene. United States: N. p., 2014. Web. doi:10.1103/physrevlett.113.175502.
Virgus, Yudistira, Purwanto, Wirawan, Krakauer, Henry, & Zhang, Shiwei. Stability, Energetics, and Magnetic States of Cobalt Adatoms on Graphene. United States. doi:10.1103/physrevlett.113.175502.
Virgus, Yudistira, Purwanto, Wirawan, Krakauer, Henry, and Zhang, Shiwei. Thu . "Stability, Energetics, and Magnetic States of Cobalt Adatoms on Graphene". United States. doi:10.1103/physrevlett.113.175502. https://www.osti.gov/servlets/purl/1565373.
@article{osti_1565373,
title = {Stability, Energetics, and Magnetic States of Cobalt Adatoms on Graphene},
author = {Virgus, Yudistira and Purwanto, Wirawan and Krakauer, Henry and Zhang, Shiwei},
abstractNote = {We investigate the stability and electronic properties of single Co atoms on graphene with near-exact many-body calculations. A frozen-orbital embedding scheme was combined with auxiliary-field quantum Monte Carlo to increase the reach in system sizes. Several energy minima are found as a function of the distance h between Co and graphene. Energetics only permit the Co atom to occupy the top site at h=2.2 Å in a high-spin 3d84s1 state, and the van der Waals region at h=3.3 Å in a high-spin 3d74s2 state. Here, the findings provide an explanation for recent experimental results with Co on free-standing graphene.},
doi = {10.1103/physrevlett.113.175502},
journal = {Physical Review Letters},
number = 17,
volume = 113,
place = {United States},
year = {2014},
month = {10}
}

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Cited by: 18 works
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