title: Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: the case of glycine@Si(100).
abstract: Chemisorption of glycine on Si(100) has been studied by an integrated computational strategy based on perturbative anharmonic computations employing geometries and harmonic force fields evaluated by hybrid density functionals coupled to purposely tailored basis sets. It is shown that such a strategy allows the prediction of spectroscopic properties of isolated and chemisorbed molecules with comparable accuracy, paving the route toward a detailed analysis of surface-induced changes of glycine vibrational spectra.
authors.affiliation: Scuola Normale Superiore and INSTM M3-Village, Pisa, Italy.
authors.forename: Ivan
authors.initials: I
authors.lastname: Carnimeo
authors.forename: Malgorzata
authors.initials: M
authors.lastname: Biczysko
authors.forename: Julien
authors.initials: J
authors.lastname: Bloino
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone
mesh_terms: D000327:Adsorption; D005998:Glycine / Q000737:chemistry*; D015394:Molecular Structure; D011789:Quantum Theory; D012825:Silicon / Q000737:chemistry*; D046590:Spectroscopy, Electron Energy-Loss; D013499:Surface Properties; D013816:Thermodynamics
chemical_list: D005998:Glycine; D012825:Silicon