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

Virgus, Yudistira
; 
Purwanto, Wirawan
; 
Krakauer, Henry
; 
Zhang, Shiwei
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 calculations 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 angstrom in a high-spin 3d(8)4s(1) state, and the van der Waals region at h = 3.3 angstrom in a high-spin 3d(7)4s(2) state. The findings provide an explanation for recent experimental results with Co on free-standing graphene.
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2014-01-01
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Physics
DOI
https://doi.org/10.1103/PhysRevLett.113.175502
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https://scholarworks.wm.edu/handle/internal/1570
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