KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
Materials Science and Engineering Program
Computational Physics and Materials Science (CPMS)
Permanent link to this recordhttp://hdl.handle.net/10754/562841
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AbstractThe atomic and electronic structures of bulk C6Mn, bulk C 8Mn, and Mn-intercalated graphene on SiC(0 0 0 1) and SiC(0001̄) are investigated by density functional theory. We find for both configurations of Mn-intercalated graphene a nonmagnetic state, in agreement with the experimental situation for SiC(0 0 0 1), and explain this property. The electronic structures around the Fermi energy are dominated by Dirac-like cones at energies consistent with data from angular resolved photoelectron spectroscopy [Gao et al., ACS Nano. 6 (2012) 6562]. However, our results demonstrate that the corresponding states trace back to hybridized Mn d orbitals, and not to the graphene. © 2013 Elsevier B.V. All rights reserved.
SponsorsWe thank KAUST HPC for computational resources and SABIC for financial support.
JournalChemical Physics Letters