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Phonon spectra of clean and Ni-terminated diamond (111) surfaces: An ab-initio study
양정우,박종환,변민교,황농문,박진우,유병덕 한국물리학회 2021 Current Applied Physics Vol.21 No.-
The phonon densities of states (ph-DOSs) of clean and Ni-terminated C(111) surfaces with 1 × 1 and 2 × 1 surface structures were investigated using ab-initio density functional perturbation theory. The ph-DOSs showed vibrational spectra associated with the surface structures of C(111) and Ni/C(111). Further analyses of various surface phonon modes were performed to identify vibrational features involving the surface atoms of C(111) and Ni/C(111). These features provide important information for experimentally verifying the formation of a diamond bulk-like structure at Ni/C(111), as suggested in a previous study.