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Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: the case of glycine@Si(100)
Autorzy
Rok wydania
2011
Czasopismo
Physical Chemistry Chemical Physics
Numer woluminu
13
Strony
16713-16727
DOI
10.1039/c1cp21636h
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
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.
Adres publiczny
http://dx.doi.org/10.1039/c1cp21636h