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 Communjournal_title
Nature communicationsauthors
Liu W,Filimonov SN,Carrasco J,Tkatchenko Adoi
10.1038/ncomms3569subject
Has Abstractpub_date
2013-01-01 00:00:00pages
2569issn
2041-1723pii
ncomms3569journal_volume
4pub_type
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