Molecular dynamics of contact behavior of self-assembled monolayers on gold using nanoindentation

作者：Fang Te Hua; Chang Win Jin^*; Fan Yu Cheng; Weng Cheng I

来源：Applied Surface Science, 2009, 255(21): 8931-8934.

DOI：10.1016/j.apsusc.2009.06.100

• Self-assembled monolayer
• Molecular dynamics simulation
• Contact pressure

Molecular dynamics simulation is used to study nanoindentation of the self-assembled monolayers (SAMs) on an Au surface. The interaction of SAM atoms is described by a general universal force field (UFF), the tight-binding second-moment approximation (TB-SMA) is used for Au substrate, and the Lennard-Jones potential function is employed to describe interaction among the indenter, the SAMs, and the Au substrate atoms. The model consists of a planar Au substrate with n-hexadecanethiol SAM chemisorbed to the substrate. The simulation results show that the contact pressure increases as the SAMs temperature increases. In addition, the contact pressure also increases as the depth and velocity of indentation increase.

• 出版日期2009-8-15