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Titolo:
Ab initio MO study of the structures of N-2, NO, and CO molecules coordinated to the Pd-n (n=1, 2, 5, 25) clusters as a model of Pd(110) surface
Autore:
Matsubara, T; Nagai, T; Nagaoka, M; Yamabe, T;
Indirizzi:
Inst Fundamental Chem, Sakyo Ku, Kyoto 6068103, Japan Inst Fundamental Chem Kyoto Japan 6068103 Sakyo Ku, Kyoto 6068103, Japan Nagoya Univ, Grad Sch Human Informat, Chikusa Ku, Nagoya, Aichi 4648601, Japan Nagoya Univ Nagoya Aichi Japan 4648601 a Ku, Nagoya, Aichi 4648601, Japan
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 16, volume: 105, anno: 2001,
pagine: 3235 - 3244
SICI:
1520-6106(20010426)105:16<3235:AIMSOT>2.0.ZU;2-Y
Fonte:
ISI
Lingua:
ENG
Soggetto:
DENSITY-FUNCTIONAL THEORY; CHEMISORPTION; DISSOCIATION; COMPLEXES; HYDROGENATION; POTENTIALS; PRECURSOR; PROMOTION; FE(111);
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
28
Recensione:
Indirizzi per estratti:
Indirizzo: Matsubara, T Inst Fundamental Chem, Sakyo Ku, 34-4 Takano Nishihiraki Cho,Kyoto 6068103, Japan Inst Fundamental Chem 34-4 Takano Nishihiraki Cho Kyoto Japan 6068103
Citazione:
T. Matsubara et al., "Ab initio MO study of the structures of N-2, NO, and CO molecules coordinated to the Pd-n (n=1, 2, 5, 25) clusters as a model of Pd(110) surface", J PHYS CH B, 105(16), 2001, pp. 3235-3244

Abstract

The structures of N-2, NO, and CO molecules coordinated to the Pd-n (n = 1, 2, 5, 25) clusters as a model of Pd(110) surface were investigated by means of ab initio MO methods. All three molecules, N-2, NO, and CO, coordinate to the one Pd atom by the end-on mode, where the tilted end-on structure is more favorable for NO due to the additional electron in the pi* orbital. On the contrary, in the Pd-2 system, N-2 coordinates to the bridge site ofPd-2 cluster preferably by the side-on mode as reported previously (Blomberg et al. Chem. Phys. Lett. 1991, 179, 524-530), although NO and CO prefer the end-on structure. On the other hand, on the hollow site of the Pd-5 cluster which is the (1 x 1) surface unit of Pd(110) with one Pd atom in the second layer, the tilted structures with an unconventional coordination modewith the interaction of the admolecule with the Pd atoms in both first andsecond layers were found for all three molecules. With the further extension of the cluster model from the Pd-5 cluster to the Pd-25 of the (3 x 3) surface unit of Pd(110) including Pd atoms up to the third layer, it was suggested that the nonpolar N-2 and polar CO molecules favorably coordinate tothe top and the short-bridge sites, respectively, by the end-on mode in agreement with the experimental finding. Those coordination structures and site preferences are discussed in terms of the electron donation and back-donation between the Pd atoms and N-2, NO, and CO molecules.

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Documento generato il 05/04/20 alle ore 09:10:23