http://www.cnr.it/ontology/cnr/individuo/prodotto/ID48541

Structure and Stability of TiO2-B Surfaces: A Density Functional Study (Articolo in rivista)

Type

Label

Structure and Stability of TiO2-B Surfaces: A Density Functional Study (Articolo in rivista) (literal)

Anno

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

Alternative label

A. Vittadini; M. Casarin; A. Selloni (2009)
Structure and Stability of TiO2-B Surfaces: A Density Functional Study
in Journal of physical chemistry. C; ACS, American chemical society, Washington, DC (Stati Uniti d'America)
(literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

Pagina inizio

Pagina fine

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

Rivista

Note

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

1,2 : Istituto di Scienze e Tecnologie Molecolari del CNR (CNR-ISTM) - CR-INSTM Village, Dipartimento di Scienze Chimiche, Università di Padova, Via Marzolo 1, I-35131 Padova, Italy / 3 : Chemistry Department, Princeton University, Princeton, NJ 08540, United States (literal)

Titolo

Structure and Stability of TiO2-B Surfaces: A Density Functional Study (literal)

Abstract

We investigate the structure and energetics of low-index surfaces of the TiO2-B polymorph by means of periodic density functional theory calculations within the generalized gradient approximation. The bulk structure contains two nonequivalent Ti ions, one of them exhibiting an octahedral coordination, while the other is square-pyramidal. When exposed at the surface, these two types of ions display different relaxation schemes, which ultimately tend to make them more similar. On the basis of the computed surface energies and of the Wulff construction, we predict for TiO2-B a pseudohexagonal prismatic equilibrium shape and an average surface energy practically identical to that of TiO2-anatase. (literal)

Editore