Substituent Effect on the Mechanical Properties of Au-N Nanojunctions

MARTIN E. ZOLOFF MICHOFF; PATRICIO VÉLEZ; EZEQUIEL P. M. LEIVA

Journal of Physical Chemistry C

ACS Publications

Año: 2009 vol. 113 p. 3850 - 3854

1932-7447

We report on the calculated binding energies and rupture forces of a series of ortho-substituted pyrazinesbonded to gold nanoclusters. This system is proposed as a model for the 4,4-bipyridine-gold nanojunctionto assess the effect of the substituent on the mechanical stability and the rupture modes of such nanojunction.The present results show that although there is a definite trend to a reduced rupture force for a more electronwithdrawing substituent on the pyrazine molecule, this dependence is small, allowing for the construction ofnanojunctions with different transport properties but similar mechanical stabilities. A clear-cut correlation isfound between the rupture force of the nanojunction and the pKa value of the structurally related pyridines,providing with a simple empirical way of predicting the stability of the system. The possibility of attachingthe molecule to the cluster through a monatomic gold chain is also explored, with the finding that the Au-Aurupture at the chain is a possible mechanism when the chain is at least two atoms long