caa a22 4500 463214242 CHVBK 20180405153151.0 cr unu---uuuuu 170326e20070301xx s 000 0 eng 10.1007/s00339-006-3762-2 doi (NATIONALLICENCE)springer-10.1007/s00339-006-3762-2 Multiscale modelling of molecular monolayers adsorbed on silicon [Elektronische Daten] [F. Cleri, S. Letardi] We used a combination of ab-initio force relaxation and empirical molecular dynamics simulations to study the atomic structure of a dense monolayer of benzene- or anthracene-terminated alkyl chains chemisorbed onto a (100) Si surface. We find a transition to a free-rotor phase at about 400K, with the chains rising to a nearly perpendicular orientation to the surface. At the same temperature, other internal degrees of freedom of the molecules are activated. Above the transition an increase in free-surface roughness is observed. We compare our findings to experimental results of the synthesis of self-assembled monolayers as molecular current rectifiers in silicon-integrated nanoscale electronics. Springer-Verlag, 2006 Cleri F. Institute d'Electronique, Microélectronique et Nanotechnologie, Université de Science et Technologie de Lille, Av. Poincaré, BP 60069, 59652, Villeneuve d'Ascq, France aut Letardi S. Centro Ricerche Casaccia, ENEA, Unitá Materiali e Nuove Tecnologie, CP 2400, 00100, Roma A.D., Italy aut Applied Physics A Springer-Verlag 86/3(2007-03-01), 293-300 0947-8396 86:3<293 2007 86 339 https://doi.org/10.1007/s00339-006-3762-2 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s00339-006-3762-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Cleri F. Institute d'Electronique, Microélectronique et Nanotechnologie, Université de Science et Technologie de Lille, Av. Poincaré, BP 60069, 59652, Villeneuve d'Ascq, France aut NATIONALLICENCE 700 1- Letardi S. Centro Ricerche Casaccia, ENEA, Unitá Materiali e Nuove Tecnologie, CP 2400, 00100, Roma A.D., Italy aut NATIONALLICENCE 773 0- Applied Physics A Springer-Verlag 86/3(2007-03-01), 293-300 0947-8396 86:3<293 2007 86 339 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer