A theoretical study of ethylene, cyclopentene and 1-amino-3-cyclopentene adsorption on the silicon (100) surface (Articolo in rivista)

Type

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

Label

• A theoretical study of ethylene, cyclopentene and 1-amino-3-cyclopentene adsorption on the silicon (100) surface (Articolo in rivista) (literal)

Anno

• 2006-01-01T00:00:00+01:00 (literal)

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

• 10.1088/0953-8984/18/8/001 (literal)

Alternative label

• Cantele, G; Trani, F; Ninno, D; Cossi, M; Barone, V (2006)
  A theoretical study of ethylene, cyclopentene and 1-amino-3-cyclopentene adsorption on the silicon (100) surface
  in Journal of physics. Condensed matter (Print); IOP Publishing Ltd. (Institute of Physics Publishing Ltd), "Bristol ; London" (Regno Unito)
  (literal)

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

• Cantele, G; Trani, F; Ninno, D; Cossi, M; Barone, V (literal)

Pagina inizio

• 2349 (literal)

Pagina fine

• 2365 (literal)

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

• http://iopscience.iop.org/0953-8984/18/8/001/ (literal)

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

• 18 (literal)

Rivista

• Journal of physics. Condensed matter (Rivista)

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

• 17 (literal)

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

• 8 (literal)

Note

• ISI Web of Science (WOS) (literal)

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

• INFM, Coherentia CNR, I-80126 Naples, Italy; Univ Naples Federico II, Dipartimento Sci Fis, I-80126 Naples, Italy; Univ Naples Federico II, Dipartimento Chim, I-80126 Naples, Italy (literal)

Titolo

• A theoretical study of ethylene, cyclopentene and 1-amino-3-cyclopentene adsorption on the silicon (100) surface (literal)

Abstract

• In this paper we report on a comparative ab initio study of the adsorption of ethylene, cyclopentene and 1-amino-3-cyclopentene on the silicon (100) surface. Accurate calculations of the reaction path have been carried out using a cluster model for the surface dimer (Si9H12) and Gaussian-type basis functions. The dependence of the computed reaction path on the theoretical method is investigated-, activation energies turn out to be quite independent of the method, and general trends can be found for the three systems studied: the larger difference is found between linear and cyclic alkenes. Periodic calculations with plane waves are also performed on periodic slabs, finding an adsorption energy in fair agreement with the cluster model. The Surface band structure is carefully studied: a strong dispersion is found along some directions for highly covered surfaces, in good agreement with the experimental data available for ethylene. Also in this case, differences arise when passing from linear to cyclic alkenes, while the second substituent on the cycle has very limited effects. (literal)

Editore

• IOP Publishing Ltd. (Institute of Physics Publishing Ltd) (Editore)

Prodotto di

• Fisica dei materiali nanostrutturati per sensori di gas (MD.P05.016.001) (Modulo)

Autore CNR

• DOMENICO NINNO (Unità di personale esterno)
• GIOVANNI CANTELE (Persona)

Insieme di parole chiave

• Parole chiave di "A theoretical study of ethylene, cyclopentene and 1-amino-3-cyclopentene adsorption on the silicon (100) surface" (Insieme di parole chiave)

Incoming links:

Autore CNR di

• GIOVANNI CANTELE (Persona)
• DOMENICO NINNO (Unità di personale esterno)

Prodotto

• Fisica dei materiali nanostrutturati per sensori di gas (MD.P05.016.001) (Modulo)

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

• Journal of physics. Condensed matter (Rivista)

Editore di

• IOP Publishing Ltd. (Institute of Physics Publishing Ltd) (Editore)

Insieme di parole chiave di

• Parole chiave di "A theoretical study of ethylene, cyclopentene and 1-amino-3-cyclopentene adsorption on the silicon (100) surface" (Insieme di parole chiave)