2004/05/28 by M. Persson, Mats Persson
Earth and Planetary Sciences · Physics and Astronomy · #Advanced Chemical Physics Studies #Surface and Thin Film Phenomena #cond-mat.mtrl-sci #nanoparticles nucleation surface interactions
paper · pdf · doi:10.1103/physrevb.70.205420
published as Physical Review B 70, 205420 (2004)
arxiv created 2004/05/28 · openalex publication_date 2004/11/18 · arxiv updated 2009/12/01 · openalex created_date 2019/12/13 · openalex updated_date 2026/07/28
We have carried out a density functional study of unoccupied, resonance states in a single Au atom, dimers, a trimer, and infinite Au chains on the NiAl(110) surface. Two inequivalent orientations of the ad-chains with substantially different interatomic distances were considered. From the study of the evolution of the electron states in an Au chain from being isolated to adsorbed, we find that the resonance states derive from the 6s states of the Au atoms, which hybridize strongly with the substrate states and develop a p-like polarization. The calculated resonance states and the local density of states (LDOS) images were analyzed in a simple tight-binding, resonance model. This model clarifies (1) the physics of direct and substrate-mediated adatom-adatom interactions and (2) the physics behind the enhancements of the LDOS at the ends of the adatom chains, and (3) the physical meaning of the ``particle-in-box'' model used in the analysis of observed resonance states. The calculated effective mass and band bottom energy are in good agreement with experimental data obtained from scanning tunnelling spectroscopy.