2009/12/31 by А. В. Гавриленко, Alexander V. Gavrilenko, Carla S. McKinney +3
Chemistry · Materials Science · Mathematics · Physics and Astronomy · #Adsorption #Advanced Chemical Physics Studies #Analytical Chemistry (journal) #Atomic physics #Chemistry #Computational chemistry #Copper-based nanomaterials and applications #Density functional theory #Dielectric #Gold and Silver Nanoparticles Synthesis and Applications #Infrared #Local-density approximation #Materials science #Mathematics #Molecular physics #Molecule #Optics #Optoelectronics #Physical chemistry #Physics #Quantum mechanics #Random phase approximation #Spectral line #Surface (topology) #Surface states #cond-mat.mtrl-sci #physics.comp-ph
paper · pdf · doi:10.1103/physrevb.82.155426
7 pages, 4 figures, 1 table
arxiv created 2009/12/31 · openalex publication_date 2010/10/15 · arxiv updated 2015/05/14 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
The first-principles density-functional theory is applied to study effects of molecular adsorption on optical losses of silver (111) surface. The ground states of the systems including water, methanol, and ethanol molecules adsorbed on Ag (111) surface were obtained by the total-energy minimization method within the local-density approximation. Optical functions were calculated within the random-phase approximation approach. Contribution of the surface states to optical losses was studied by calculations of the dielectric function of bare Ag (111) surface. Substantial modifications of the real and imaginary parts of the dielectric functions spectra in the near infrared and visible spectral regions, caused by surface states and molecular adsorption, were obtained. The results are discussed in comparison with available experimental data.