Formation process of two-dimensional crystalline film of vacuum-evaporated n-alkane: a molecular dynamics simulation

¹College of Physics and Engineering, Qufu Normal University, Qufu 273165, China

²Laboratory for Renewable Energy, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China

³Xingtan College, Qufu Normal University, Qufu 273100, China

Adv. Mater. Lett., 2011, 2 (5), pp 345-348

DOI: 10.5185/amlett.2011.9101am2011

Publication Date (Web): Apr 08, 2012

Copyright © IAAM-VBRI Press

E-mail: hongzhenli09@163.com

Abstract

The formation of two-dimensional crystalline film of n-pentadecane (C₁₅H₃₂) on a flat substrate with attractive forces similar to that of the metals or graphite substrate is investigated with molecular dynamics simulation. By controlling the deposition rate of the molecules, we observed the behavior in adsorption and conformational change of single molecule and the growing process of the n-pentadecane film. Two distinct sub-processes are recognized in the formation of the crystalline film, the formation of the molecular clusters and the coalescence of the molecular clusters. It is found that the conformational changes are gentle when only or few molecules are deposited on the substrate. However, this change becomes drastic as more molecules are gathered together. The accelerated conformational variation is attributed to the no-bonding molecular interaction.

Keywords

n-alkane, two-dimensional film, substrate, molecular dynamics simulation, evaporation, single molecule, adsorption, conformation