Exploració per autor "Illas, Francesc"
Ara es mostren els items 1-2 de 2
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Ab initio cluster model study of geometry and bonding character of atomic nitrogen chemisorbed on the Cu(100) and Ag(100) surfaces
Ricart Pla, Josep Manel; Torras Costa, Juan; Rubio, Jaime; Illas, Francesc (1997-03-10)
Article
Accés restringit per política de l'editorialThe chemisorption of atomic nitrogen on the four-fold site Cu(100) and Ag(100) surfaces has been modeled by Cu5N, AgsN and Cu41N cluster models. For these clusters, ab initio Hartree Fock electronic wave functions have ... -
Matildite Contact with Media: First-Principles Study of AgBiS2 Surfaces and Nanoparticle Morphology
Viñes, Francesc; Konstantatos, Gerasimos; Illas, Francesc (ACS, 2017-07-27)
Article
Accés obertMotivated by the interest in AgBiS2 material for solar light harvesting applications, a detailed bulk first-principles quantum mechanical study of its surface properties is presented. Density functional theory based ...