A comparative Theoretical Investigation of Three Sodalite Systems: Cd4S(alo2)6, Zn4O(BO2)6, and Zn4S(BO2)6 (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• A comparative Theoretical Investigation of Three Sodalite Systems: Cd4S(alo2)6, Zn4O(BO2)6, and Zn4S(BO2)6 (Articolo in rivista) (literal)

Anno

• 2002-01-01T00:00:00+01:00 (literal)

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

• 10.1021/jp013854u (literal)

Alternative label

• Casarin M., Maccato C., Vittadini A. (2002)
  A comparative Theoretical Investigation of Three Sodalite Systems: Cd4S(alo2)6, Zn4O(BO2)6, and Zn4S(BO2)6
  in The journal of physical chemistry. B
  (literal)

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

• Casarin M., Maccato C., Vittadini A. (literal)

Pagina inizio

• 2569 (literal)

Pagina fine

• 2573 (literal)

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

• 106 (literal)

Rivista

• ?The ?journal of physical chemistry. B (Rivista)

Note

• ISI Web of Science (WOS) (literal)

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

• Dipartimento di Chimica Inorganica, Metallorganica ed Analitica, Università degli Studi di Padova, Padova, Italy Centro di Studio della Stabilità e Reattività dei Composti di Coordinazione (C.N.R.), Padova, Italy (literal)

Titolo

• A comparative Theoretical Investigation of Three Sodalite Systems: Cd4S(alo2)6, Zn4O(BO2)6, and Zn4S(BO2)6 (literal)

Abstract

• Periodic density functional calculations on three sodalites [Cd4S(AlO2)(6), Zn4O(BO2)(6), and Zn4S(BO2)(6)] were performed. Lowest-energy allowed electronic transitions were always found to be localized on the M4X (M Cd, Zn; X = O, S) clusters encapsulated into lattice cages. Predicted excitation energies were only slightly affected by the adopted exchange correlation energy functional. A comparison between the optical behavior of Cd4S(AlO2)(6), Zn4O(BO2)(6), and Zn4S(BO2)(6) and that of a series of polynuclear clusters ([Cd-4(mu(4)-S){mu-S-2-As(CH3)(2)}(6)], [Zn-4(mu(4)-O){mu-O2CCH3}(6)], [Zn-4(mu(4)-O){mu-O2CNEt2}(6)], and [Zn-4(mu(4)-S){mu-S2P(OC2H5)(2)}(6)]) indicates that only complexes with a central S atom reasonably mimic the electronic properties of the sodalite analogues. This is due to the higher energy of S 3p with respect to O 2p atomic orbitals, which causes a separation of the cluster states from the cage states. (literal)

Prodotto di

• Institute of molecular science and technologies (ISTM) (Istituto)

Autore CNR

• ANDREA VITTADINI (Unità di personale interno)

Incoming links:

Prodotto

• Institute of molecular science and technologies (ISTM) (Istituto)

Autore CNR di

• ANDREA VITTADINI (Unità di personale interno)

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

• ?The ?journal of physical chemistry. B (Rivista)