Atomistic and energetic descriptions of self-assembled monolayers of differently endgroup-functionalized alkanethiols adsorbed on the gold substrate by using molecular simulations
Abstract
In this paper, we employ molecular dynamics (MD) simulations to obtain microscopic structures and the energy picture of FcC11S-/X-C11S-Au as a function of the terminal groups (e.g., X = CH3, COOH, COO−, CH2NH2, CH2OH). A perturbation formalism has been performed to calculate the macroscopic redox properties of FcC11S-/X-C11S-Au as a function of the terminal groups. Since the shift as a function of the endgroups is fairly modest, it appears that the magnitude of the change in the simulated redox properties seems to vary with the polarity of the terminal groups of the