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Photoisomerization of Self-Assembled Monolayers of Azobiphenyls: Simulations Highlight the Role of Packing and Defects

Valentina Cantatore (Institutionen för kemi och kemiteknik, Oorganisk miljökemi) ; G. Granucci ; G. Rousseau ; G. Padula ; M. Persico
Journal of Physical Chemistry Letters (1948-7185). Vol. 7 (2016), 19, p. 4027-4031.
[Artikel, refereegranskad vetenskaplig]

We present surface hopping simulations of the photodynamics of self-assembled monolayers (SAMs) of 4'-(biphenyl-4-ylazo)-biphenyl-4-thiol (ABPT) on Au(111). We show that trans -> cis photoisomerization is suppressed because of steric hindrance in a well-ordered SAM. Photoisomerization is instead viable in the presence of defects. Two particularly important defects are the boundaries between domains of trans-ABPT molecules leaning in different directions (a line defect) and single cis molecules embedded in a SAM of trans (a point defect). Our findings explain the cooperative behavior observed during the photoisomerization of a trans-ABPT SAM, leading to large domains of pure cis and trans isomers. The line and point defects are predicted to produce different patterns of cis-ABPT molecules during the early stages of the photoconversion.

Denna post skapades 2016-11-11. Senast ändrad 2017-06-28.
CPL Pubid: 245053


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