Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 7, Issue 19, Pages 4027-4031Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.6b02018
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- University of Pisa
- Progetti di Ricerca di Ateneo [PRA_2016_46]
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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.
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