![]() Traditional DFT cannot describe the vdW physics, for instance, GGA calculations show no relevant binding between graphite sheets. However, to investigate the boron atom on graphite surface and the interstitial impurities require use of a description of graphite interlayer binding. The traditional density-functional theory (DFT) is well accounted for the binding in boron-substituted graphite. In this work the interaction of boron with graphite is investigated by a van der Waals density-functional approach (vdW-DF). Abstract: Boron doping has been widely investigated to improve oxidation resistance of graphite. PBE cannot describe the interstitial boron in graphite because of the ignoring binding of graphite sheets.The hole introduced by boron mainly concentrates on boron and the nearest three carbon atoms. ![]()
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