Adsorption and phase transitions in adsorbed systems: structural properties of CCl4 layers adsorbed on a graphite surface

作者：Marzec Marcin; Kuchta Bogdan^*; Firlej Lucyna

来源：Journal of Molecular Modeling, 2007, 13(4): 537-542.

DOI：10.1007/s00894-007-0171-1

• graphite surface
• adsorption
• CCl4
• Monte Carlo

We present the results of simulations of a CCl4 monolayer adsorbed on a graphite surface. The CCl4 molecule was represented either by a shapeless superatom or by its atomic sites. The simulations were carried out over a large range of temperatures, from 20 K up to 340 K. We address the following problems: (1) the influence of molecular shape on the structure and stability of phases (particularly at low temperatures), and (2) the influence of the graphite corrugation on layer stability and mechanism of phase transitions. In particular, we discuss the possibility and conditions of the appearance of hexatic phase in the system.

• 出版日期2007-4