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

Noejung Park | Zendy; Sung-Il Park | Zendy; gMoon Hwang | Zendy; Jisoon Ihm | Zendy; Syogo Tejima | Zendy; Hisashi Nakamura | Zendy

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

Author(s) -

Noejung Park,

Sung-Il Park,

gMoon Hwang,

Jisoon Ihm,

Syogo Tejima,

Hisashi Nakamura

Publication year - 2004

Publication title -

physical review b

Language(s) - English

Resource type - Journals

eISSN - 1538-4489

pISSN - 1098-0121

DOI - 10.1103/physrevb.69.195411

Subject(s) - diamond , dangling bond , pseudopotential , materials science , nucleation , charge (physics) , chemical physics , charge density , local density approximation , condensed matter physics , atomic orbital , phase (matter) , nanotechnology , molecular physics , electronic structure , thermodynamics , chemistry , physics , silicon , electron , optoelectronics , composite material , quantum mechanics

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.open8

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