Journal
PHYSICAL REVIEW B
Volume 85, Issue 11, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.85.115405
Keywords
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Funding
- American Chemical Society
- ANPCyT [06-483, 2008-2236]
- CONICET, Argentina [11220080101821]
- Direct For Education and Human Resources
- Division Of Graduate Education [0947962] Funding Source: National Science Foundation
- Office of Advanced Cyberinfrastructure (OAC)
- Direct For Computer & Info Scie & Enginr [821527] Funding Source: National Science Foundation
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Using density-functional-theory (DFT), Hartree-Fock, exact-diagonalization, and numerical-renormalization-group methods, we study the electronic structure of diluted hydrogen atoms chemisorbed on graphene. A comparison between DFT and Hartree-Fock calculations allows us to identify the main characteristics of the magnetic structure of the defect. We use this information to formulate an Anderson-Hubbard model that captures the main physical ingredients of the system while still allowing a rigorous treatment of the electronic correlations. We find that the large hydrogen-carbon hybridization puts the structure of the defect halfway between the one corresponding to an adatom weakly coupled to pristine graphene and that of a carbon vacancy. The impurity's magnetic moment leaks into the graphene layer where the electronic correlations on the C atoms play an important role in stabilizing the magnetic solution. Finally, we discuss the implications for the Kondo effect.
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