title: Furan interaction with the Si(001)-(2 × 2) surface: structural, energetics, and vibrational spectra from first-principles.
abstract: In this work we employ the state of the art pseudopotential method, within a generalized gradient approximation to the density functional theory, to investigate the adsorption process of furan on the silicon (001) surface. A direct comparison of different adsorption structures with x-ray photoelectron spectroscopy (XPS), ultra-violet photoelectron spectroscopy (UPS), high resolution electron energy loss spectroscopy (HREELS), near edge x-ray absorption fine structure (NEXAFS), and high resolution spectroscopy experimental data allows us to identify the [4+2 ] cycloaddition reaction as the most probable adsorbate. In addition, theoretical scanning tunnelling microscopy (STM) images are presented, with a view to contributing to further experimental investigations.
authors.affiliation: Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Rua Santa Adelia 166, CEP 09210-170, Santo André, SP, Brazil.
authors.forename: R
authors.initials: R
authors.lastname: Miotto
authors.forename: A C
authors.initials: AC
authors.lastname: Ferraz