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Adsorption and phase transitions in adsorbed systems: structural properties of CCl 4 | layers adsorbed on a graphite surface

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 pro... Full description

Main Author: Marzec, Marcin
Contributors: Kuchta, Bogdan | Author
Firlej, Lucyna | Author
Contained in: Journal of Molecular Modeling : Computational Chemistry - Life Science - Advanced Materials - New Methods Berlin : Springer Vol. 13, No. 4 (2007), p. 537-542
Journal Title: Journal of Molecular Modeling : Computational Chemistry - Life Science - Advanced Materials - New Methods
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Links: Volltext (dx.doi.org)
ISSN: 0948-5023
Additional Keywords: Adsorption
CCl4
Graphite surface
Monte Carlo
OriginalPaper
DOI: 10.1007/s00894-007-0171-1
Language: English
Physical Description: Online-Ressource
ID (e.g. DOI, URN): 10.1007/s00894-007-0171-1
s00894-007-0171-1
PPN (Catalogue-ID): SPR020496907
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520 |a 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. Figure Temperature dependence of Φ6 order parameter for CCl4 monolayer adsorbed onsmooth and corrugated surfaces, in the spherical Lennard Jones (LJ) approximation.For comparison, the order parameter calculated for MacDonald’s five-site potential is also presented 
653 |a OriginalPaper 
653 |a Graphite surface 
653 |a Adsorption 
653 |a CCl4 
653 |a Monte Carlo 
700 1 |a Kuchta, Bogdan  |e verfasserin  |4 aut 
700 1 |a Firlej, Lucyna  |e verfasserin  |4 aut 
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