Current Applied Physics, Vol.21, 134-139, 2021
Phonon spectra of clean and Ni-terminated diamond (111) surfaces: An ab-initio study
The phonon densities of states (ph-DOSs) of clean and Ni-terminated C(111) surfaces with 1 x 1 and 2 x 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.