Packing Structure of OTS on Silicon Surfaces: A Computational Approach Available to Purchase

Optimal packing structure of Octadecyltrichlorosilane (OTS) self-assembled monolayer (SAM) adsorbed on a SiO₂ surface with a Si (100) substrate was studied performing molecular dynamics (MD) computational simulations. Molecular substitution, substitution pattern and molecular orientation of the OTS molecules on the SiO₂ (100) are the main factors studied in order to determine the optimal packing structure taking into account energetic balance. We have used the optimal packing structure to study other properties usually used to characterize SAMs as molecular and system tilt angles, film thickness and gauche defects. These properties and monolayer stability were studied performing MD simulations in a temperature range from 100 K to 600 K and we found that results obtained agree with those from experimental measurements. We found that OTS films are stable up to 500 K. The optimal structure obtained could be used in further MD simulations studies in order to determine tribological properties of OTS-SiO₂ systems.