Structure and Dynamics of Tetrahalomethane Adsorption on (001) Surfaces of Graphite and α-Quartz

Autor:	Gary Leuty, Mesfin Tsige
Rok vydání:	2010
Předmět:	Chemistry Halomethane Substrate (electronics) Surfaces Coatings and Films Molecular dynamics chemistry.chemical_compound Adsorption Chemical engineering Phase (matter) Materials Chemistry Organic chemistry Molecule Graphite Physical and Theoretical Chemistry Layer (electronics)
Zdroj:	The Journal of Physical Chemistry B. 114:13970-13981
ISSN:	1520-5207 1520-6106
DOI:	10.1021/jp1065049
Popis:	Molecular dynamics (MD) simulations were used to study the structural and dynamic properties of multilayer adsorption of each of three halomethanes, CF(4), CF(3)Cl, and CF(3)Br, adsorbed onto the (001) surface of either of two atomically flat but chemically and structurally different substrates (graphite and hydroxylated α-quartz) at temperatures ranging from 60 to 300 K. Analysis of the data shows a strong influence on the adsorption characteristics of these halomethane films due to the surface characteristics of the chosen substrate. In particular, the nature of the hydroxylation of α-quartz shows a striking ability to alter the affinity with which species adsorb onto its surface. This effect appears to be at least partly responsible for the differences in the orientation and packing of molecules in the first film layer as well as differences in the effect of temperature variation on phase behavior and dynamics.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::340cea725879e3e626b220800c0a0aef https://doi.org/10.1021/jp1065049 Zobrazit plný text záznamu