2010/04/28 by Н. Л. Зайцев, N. L. Zaitsev, Zaitsev, N. L. +8
Engineering · Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Molecular Junctions and Nanostructures #Other Condensed Matter (cond-mat.other) #Surface Chemistry and Catalysis #Surface and Thin Film Phenomena #cond-mat.mtrl-sci #cond-mat.other
paper · pdf · doi:10.48550/arxiv.1004.5075
6 pages, 5 figures
arxiv created 2010/04/28 · openalex publication_date 2010/04/28 · arxiv updated 2010/04/29 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We present a detailed study of a monolayer film of 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA) on Ag(111) (the PTCDA/Ag(111) system). The study is done within density functional theory with the use of the periodic slab model. The slab is chosen to contain a PTCDA monolayer film on a silver thin film of different thicknesses (6, 9, and 12 layers) with the (111) orientation. We show that one of two surface states of the pure Ag(111) films transforms into an unoccupied interface state due to the adsorbate-substrate interaction. The relation of the resulting state to the unoccupied state that has been experimentally observed in the PTCDA/Ag(111) system by scanning tunneling and two photon photoemission spectroscopy is discussed.