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Bond-counting rule for carbon and its application to the roughness of diamond (001)
1Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, P.O. Box 603, Beijing 100080, China.
Abstract:
Despite that carbon is tetravalent identical to silicon, first-principles calculations reveal that stable step structures on diamond (001) are entirely different from those on silicon. Moreover, pristine Si(001) is flat; pristine diamond (001) could be rough due to negative step formation energies. A generic bond-counting rule is established, which should apply to most carbon structures where sp2 and sp3 hybrids coexist: e.g., it provides a qualitative account of the step energy order without detailed calculation. Our findings agree with experimental observations.
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