Molecular switches from benzene derivatives adsorbed on metal surfaces.

Abstract:

:Transient precursor states are often experimentally observed for molecules adsorbing on surfaces. However, such precursor states are typically rather short-lived, quickly yielding to more stable adsorption configurations. Here we employ first-principles calculations to systematically explore the interaction mechanism for benzene derivatives on metal surfaces, enabling us to selectively tune the stability and the barrier between two metastable adsorption states. In particular, in the case of the tetrachloropyrazine molecule, two equally stable adsorption states are identified with a moderate and conceivably reversible barrier between them. We address the feasibility of experimentally detecting the predicted bistable behaviour and discuss its potential usefulness in a molecular switch.

journal_name

Nat Commun

journal_title

Nature communications

authors

Liu W,Filimonov SN,Carrasco J,Tkatchenko A

doi

10.1038/ncomms3569

subject

Has Abstract

pub_date

2013-01-01 00:00:00

pages

2569

issn

2041-1723

pii

ncomms3569

journal_volume

4

pub_type

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