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- W2080293332 abstract "Many recent calculations have been performed to study a Co atom adsorbed on graphene, with significantly varying results on the nature of the bonding. We use auxiliary-field quantum Monte Carlo (AFQMC) and a size-correction embedding scheme to accurately calculate the binding energy of Co on graphene. We find that as a function of the distance h between the Co atom and the six-fold hollow site, there are three distinct ground states corresponding to three electronic configurations of the Co atom. Two of these states provide binding and exhibit a double-well feature with nearly equal binding energy of 0.4 eV at h = 1.51 and h = 1.65 angstroms, corresponding to low-spin $^2$Co (3d9 4s0) and high-spin $^4$Co (3d8 4s1), respectively." @default.
- W2080293332 created "2016-06-24" @default.
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- W2080293332 date "2012-12-28" @default.
- W2080293332 modified "2023-10-17" @default.
- W2080293332 title "<i>Ab initio</i>many-body study of cobalt adatoms adsorbed on graphene" @default.
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- W2080293332 doi "https://doi.org/10.1103/physrevb.86.241406" @default.
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