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Park, Noejung
Computational Physics & Electronic Structure Lab
Research Interests
  • Electronic structure calculation, computational physics, computational material science

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First-principles study of the effect of charge on the stability of a diamond nanocluster surface

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Title
First-principles study of the effect of charge on the stability of a diamond nanocluster surface
Author
Park, NoejungPark, SHwang, NMIhm, JTejima, SNakamura, H
Keywords
CHEMICAL VAPOR-DEPOSITION; AB-INITIO CALCULATIONS; TOTAL-ENERGY; ELECTRON-GAS; LOW-PRESSURE; GROWTH; GRAPHITE; SYSTEMS; MODEL; PSEUDOPOTENTIALS
Issue Date
2004-05
Publisher
AMERICAN PHYSICAL SOC
Citation
PHYSICAL REVIEW B, v.69, no.19, pp. -
Abstract
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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DOI
10.1103/PhysRevB.69.195411
ISSN
2469-9950
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PHY_Journal Papers
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