Binding between Carbon and the Au(111) Surface and What Makes It Different from the S-Au(111) Bond

EZEQUIEL DE LA LLAVE, ALEJANDRA RICCI, ERNESTO J. CALVO, AND DAMIÁN A. SCHERLIS

The Journal of Physical Chemistry C

American Chemical Society

Lugar: Washington, DC; Año: 2008 p. 17611 - 17617

1932-7455

In contrast with the case of thiols, molecular level information regarding the binding of carbon to metals isvery scarce. Motivated by the growing interest in the grafting of conducting surfaces and seeking a rationaleto explain the differences in electron transfer rates measured in recent experiments, we apply density functionaltheory to shed light on the binding of carbon to gold. A comparative study between the C-Au(111) and theS-Au(111) bonds allows us to establish a thermodynamic, structural, and electronic description of the aromaticand aliphatic chemisorption. Enlightening insight emerges from the projected density of states, which deliversa natural interpretation of the difference in conductance observed for the two kind of linkages.