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Acetone on silicon (001): ambiphilic molecule meets ambiphilic surface

Warschkow, O; Gao, I; Schofield, SR; Belcher, DR; Radny, MW; Saraireh, SA; Smith, PV; (2009) Acetone on silicon (001): ambiphilic molecule meets ambiphilic surface. PHYS CHEM CHEM PHYS , 11 (15) 2747 - 2759. 10.1039/b815542a.

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Abstract

Using density functional theory we report detailed reaction path calculations for the reaction Of acetone with the Silicon (001) surface. We identify the key reaction intermediates of associative adsorption and the transition states between them. This resolves the identity of the one-dimer intermediate observed ill STM experiments and its role ill the formation of several two-dimer-wide end products of dissociation. Key to the understanding of the dissociation mechanism is the ambiphilic character of the two reactants, that is the simultaneous expression of electrophilic and nucleophilic reactivities in both the surface and the acetone molecule.

Type: Article
Title: Acetone on silicon (001): ambiphilic molecule meets ambiphilic surface
DOI: 10.1039/b815542a
Keywords: TOTAL-ENERGY CALCULATIONS, SET MODEL CHEMISTRY, WAVE BASIS-SET, AB-INITIO, SI(001) SURFACE, SEMICONDUCTOR SURFACES, TRANSITION-STATES, ATOMIC-SCALE, ADSORPTION, SI(100)
UCL classification: UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology
URI: http://discovery.ucl.ac.uk/id/eprint/69970
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