Charging effects on the vibrational properties of Au and Au2 on MgO(100)

• Published in: Current applied physics Vol. 36; pp. 34 - 42
• Main Authors: Park, Jong Hwan, Yang, Jeong Woo, Byun, Min Gyo, Hwang, Nong Moon, Park, Jinwoo, Yu, Byung Deok
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.04.2022; 한국물리학회
• Subjects: Ab-initio calculations; Au dimer; Au monomer; Charging effects; MgO surfaces; Vibration; 물리학; Au dimer; Vibration; Charging effects; Ab-initio calculations; Au monomer; MgO surfaces
• ISSN: 1567-1739; 1878-1675
• DOI: 10.1016/j.cap.2022.01.003

Vibrational spectra of charge-neutral and charged Au and Au2 on MgO(100) were investigated using ab-initio density functional perturbation theory. The calculated vibrational spectra showed vibrational features associated with the charge states of Au and Au2 on MgO(100). Further analyses of surface in-plane and normal phonon modes of Au and Au2 on MgO(100) were performed to extract vibrational features involving the Au modes. These features provide important information for experimentally explaining the charge states of Au and Au2 on MgO(100). [Display omitted] •Ab-initio study on the phonon spectra of Auq and Au2q (q = 0, +, -) on MgO(100).•The phonon densities of states and phonon modes have been systematically examined.•The results showed charge-dependent characteristic features in the phonon spectra.•This study will be useful for experimentally explaining the charge states of Au species.