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Doping-induced reorientation of C60 molecules on Ag(111)


Tamai, A; Seitsonen, A P; Fasel, R; Shen, Z X; Osterwalder, J; Greber, T (2005). Doping-induced reorientation of C60 molecules on Ag(111). Physical Review. B, Condensed Matter and Materials Physics, 72(8):085421.

Abstract

X-ray photoelectron diffraction reveals that C-60 molecules adsorbed in a monolayer on Ag(111) take different orientations depending on the level of potassium doping. For half filling (K3C60) and complete filling (K6C60) of the lowest unoccupied molecular orbital, two distinct orientations are identified, exposing a hexagon or a 6-6 bond to the surface, respectively. For all the intermediate doping levels, the two orientations coexist, which is consistent with phase separation. Characteristic changes in the density of states, calculated for the two orientations within density functional theory, suggest intermolecular electron hopping as a driving force for the molecular reorientation.

Abstract

X-ray photoelectron diffraction reveals that C-60 molecules adsorbed in a monolayer on Ag(111) take different orientations depending on the level of potassium doping. For half filling (K3C60) and complete filling (K6C60) of the lowest unoccupied molecular orbital, two distinct orientations are identified, exposing a hexagon or a 6-6 bond to the surface, respectively. For all the intermediate doping levels, the two orientations coexist, which is consistent with phase separation. Characteristic changes in the density of states, calculated for the two orientations within density functional theory, suggest intermolecular electron hopping as a driving force for the molecular reorientation.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Physics Institute
07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:530 Physics
540 Chemistry
Language:English
Date:2005
Deposited On:26 Mar 2009 20:30
Last Modified:21 Nov 2017 13:30
Publisher:American Physical Society
ISSN:1098-0121
Publisher DOI:https://doi.org/10.1103/PhysRevB.72.085421

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