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- W2026815152 abstract "Detailed atomic structure and phonon frequencies for the clean diamond (111) surface are studied based on the density-functional theory within the generalized-gradient approximation (GGA) as well as the local-density approximation (LDA). The ensuremath{pi}-bonded chain structure with a $2ifmmodetimeselsetexttimesfi{}1$ unit cell is found to be the most stable, while the recently proposed ensuremath{pi}-bonded trimer structure with a $2ifmmodetimeselsetexttimesfi{}2$ unit cell is found to be highly unstable. Both the LDA and GGA calculations indicate that the ensuremath{pi}-bonded chain is undimerized and unbuckled, i.e., the Peierls transition does not occur. Yet considerable softening of the ensuremath{pi}-bond stretching mode at the ensuremath{Gamma} point is found instead of the Peierls transition. Detection of this softening is expected to be a clear evidence of the ensuremath{pi}-bonded chain structure without both buckling and dimerization." @default.
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- W2026815152 date "1998-04-15" @default.
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- W2026815152 title "Atomic structure and phonons in the π-bonded chain of the clean diamond (111) surface" @default.
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- W2026815152 doi "https://doi.org/10.1103/physrevb.57.r9412" @default.
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