First-principles study of the effect of charge on the stability of a diamond nanocluster surface
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- First-principles study of the effect of charge on the stability of a diamond nanocluster surface
- Park, Noejung; Park, S; Hwang, NM; Ihm, J; Tejima, S; Nakamura, H
- CHEMICAL VAPOR-DEPOSITION; AB-INITIO CALCULATIONS; TOTAL-ENERGY; ELECTRON-GAS; LOW-PRESSURE; GROWTH; GRAPHITE; SYSTEMS; MODEL; PSEUDOPOTENTIALS
- Issue Date
- AMERICAN PHYSICAL SOC
- PHYSICAL REVIEW B, v.69, no.19, pp. -
- Effects of net charge on the stability of the diamond nanocluster are investigated using the first-principles pseudopotential method with the local density approximation. We find that the charged nanocluster favors the diamond phase over the reconstruction into a fullerene-like structure. Occupying the dangling bond orbitals in the outermost surface, the excess charge can stabilize the bare diamond surface and destabilize the C-H bond on the hydrogenated surface. In combination with recent experimental results, our calculations suggest that negative charging could promote the nucleation and further growth of low-pressure diamond.
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