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:
-
- College of William and Mary, Williamsburg, VA (United States). Dept. of Physics
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (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. https://doi.org/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. https://doi.org/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 = {Thu Oct 23 00:00:00 EDT 2014},
month = {Thu Oct 23 00:00:00 EDT 2014}
}
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