Lincoln Materials Science Platform

School of Mathematics and Physics

Professor Lev Kantorovich

King’s College London

Monday, 17 November 2014

JBL0W05 – 10am

Theoretical Insight into the Role of Kinetics in Atomic-Scale Surface Processes

Joseph Bamidele¹, David Abbasi-Pérez², Robert Turansky³, Jose M. Recio², Ivan Stich³, and Lev Kantorovich¹

¹King’s College London, ²Universidad de Oviedo, ³Institute of Physics, Slovak Academy of Sciences

There has been a considerable research done on various aspects of nanoscience, however, insufficient attention is still being paid to understanding kinetics of the corresponding atomic-scale processes at play. In this talk I’ll present our recent theoretical results in which combining van der Waals corrected density functional theory calculations and Kinetic Monte Carlo modeling resulted in greater understanding of the experimental findings. Two examples will be presented. In the first one I’ll show how the theoretical modeling uncovered an intricate mechanism of the vertical manipulation of “super”-Cu atoms on the c(6×2)-Cu(110) surface with the tip of Atomic Force Microscope, and explain why the contrast remains unchanged (in collaboration with Prof. Y. Sugawara et al., Osaka University). In the second example I’ll present our study on kinetics of 1D self-assembly of [1,1’;4’,1’’]-terphenyl-3,3“-dicar-bonitrile molecules on the Ag(111) surface. We show that the molecules diffuse on the surface by “walking” on their two “legs”, and that observed structures¹⁾ can only be explained by thermal cis-to-trans isomerization of the molecules stimulated by formation of double hydrogen bonds with the adjacent trans isomer. These transformations lead to growth of 1D filaments seen in experiments¹⁾.

References:

¹⁾ M. Marschall et al. – ChemPhysChem 11, 1446 (2010).