The interaction between the acetylene molecule (C2H2) and the Si(1 1 1)-(7 x 7) surface is studied using both ab initio and empirical methods. Several possible chemisorption configurations are explored, which may be helpful to rationalize recent experimental results. The kinetics of the chemisorption process is also studied by means of accurate ab initio calculations, and low-energy paths leading to stable configurations are identified. It is shown that large-scale calculations based on the use of semi-empirical potentials, in tight cooperation with ab initio calculations, can be an efficient tool to achieve a broad overview of the chemisorption reactions of molecules occurring on complex semiconductor surfaces.

Chemisorption sites and reaction pathways for acetylene on Si(111)-(7x7) / C., Sbraccia; Ca, Pignedoli; A., Catellani; R., Di Felice; Pl, Silvestrelli; F., Toigo; F., Ancilotto; Bertoni, Carlo Maria. - In: SURFACE SCIENCE. - ISSN 0039-6028. - STAMPA. - 557:(2004), pp. 80-90.

Chemisorption sites and reaction pathways for acetylene on Si(111)-(7x7)

BERTONI, Carlo Maria
2004-01-01

Abstract

The interaction between the acetylene molecule (C2H2) and the Si(1 1 1)-(7 x 7) surface is studied using both ab initio and empirical methods. Several possible chemisorption configurations are explored, which may be helpful to rationalize recent experimental results. The kinetics of the chemisorption process is also studied by means of accurate ab initio calculations, and low-energy paths leading to stable configurations are identified. It is shown that large-scale calculations based on the use of semi-empirical potentials, in tight cooperation with ab initio calculations, can be an efficient tool to achieve a broad overview of the chemisorption reactions of molecules occurring on complex semiconductor surfaces.
557
80
90
Chemisorption sites and reaction pathways for acetylene on Si(111)-(7x7) / C., Sbraccia; Ca, Pignedoli; A., Catellani; R., Di Felice; Pl, Silvestrelli; F., Toigo; F., Ancilotto; Bertoni, Carlo Maria. - In: SURFACE SCIENCE. - ISSN 0039-6028. - STAMPA. - 557:(2004), pp. 80-90.
C., Sbraccia; Ca, Pignedoli; A., Catellani; R., Di Felice; Pl, Silvestrelli; F., Toigo; F., Ancilotto; Bertoni, Carlo Maria
File in questo prodotto:
Non ci sono file associati a questo prodotto.
Pubblicazioni consigliate

Licenza Creative Commons
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/306609
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 14
  • ???jsp.display-item.citation.isi??? 12
social impact