title: Maleic anhydride adsorption on silicon (001).
abstract: The adsorption of maleic anhydride on the Si(001) surface has been investigated using the first-principles pseudopotential formalism. Our total-energy calculations suggest that maleic anhydride (C2H2-C2O3) adsorbs preferentially through a [2+2] cycloaddition of the C=C bond ([2+2]) with an adsorption energy of around 42 kcal/mol. Besides the [2+2] configuration we have also considered other possible coverages and adsorption models, including the adsorption on inter-row and intrarow dimer sites. Based on the analysis of the relative stability of different adsorption models, we propose the formation of mixed domains, containing the [2+2] unit and an interdimer unit. The comparison of our calculated electronic band structure, vibrational modes, and scanning tunneling microscopy images for the [2+2] and the favored interdimer adsorbed structures corroborate our proposed mixed domain model.
authors.affiliation: Instituto de Física da Universidade de Brasília, Caixa Postal 04455, CEP 70919-970, Brasília, Distrito Federal, Brazil. romiotto@fis.unb.br
authors.forename: R
authors.initials: R
authors.lastname: Miotto
authors.forename: A C
authors.initials: AC
authors.lastname: Ferraz
authors.forename: G P
authors.initials: GP
authors.lastname: Srivastava
mesh_terms: D000327:Adsorption; D002244:Carbon / Q000737:chemistry; D002627:Chemistry, Physical / Q000379:methods*; D019281:Dimerization; D004583:Electrons; D006860:Hydrogen Bonding; D008299:Maleic Anhydrides / Q000493:pharmacokinetics*; D016252:Microscopy, Scanning Tunneling; D008968:Molecular Conformation; D012825:Silicon / Q000737:chemistry*; D013499:Surface Properties
chemical_list: D008299:Maleic Anhydrides; D002244:Carbon; D012825:Silicon