Effects of Temperature and Chain Length on the Nanoscale Islands of Alkanethiol Monolayers

The thermal effect on the stability of nanoscale islands of alkanethiols on a gold (111) surface was examined using molecular dynamics simulation. To examine the chain length and temperature dependence, islands made of alkanethiols containing 16, 20, and 24 carbon atoms were simulated at 313–343 K. By analyzing the tilt angle, conformation, orientational order, and backbone plane orientation of alkyl chains, the minimum diameters for stable islands made of 1‐hexadecanethiol, 1‐ecosanethiol, and 1‐tetracosanethiol were determined for different temperatures (313–343 K). These results provide a useful guideline for patterning nanopatterns of thiol by soft nanolithography. Stable (top) and unstable (down) SAM islands of alkanethiols.