A molecular dynamics study of the low temperature structure and dynamics of ethane monolayers physisorbed on the graphite basal plane

1989 ◽  
Vol 90 (3) ◽  
pp. 1960-1967 ◽  
Author(s):  
Michael A. Moller ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
Low Temperature ◽  
Basal Plane ◽  
Temperature Structure ◽  
Structure And Dynamics ◽  
Graphite Basal Plane

The low temperature structure of ethylene monolayers physisorbed on the graphite basal plane

1988 ◽  
Vol 66 (4) ◽  
pp. 774-778 ◽  
Author(s):  
Michael A. Moller ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
Low Temperature ◽  
Basal Plane ◽  
Unit Cell ◽  
Graphite Surface ◽  
Intermolecular Potential ◽  
Temperature Structure ◽  
Low Density ◽  
Molecular Dynamics Calculations ◽  
Graphite Basal Plane

The low temperature structure of low density ethylene monolayers physisorbed on the graphite basal plane has been examined by molecular dynamics calculations with an intermolecular potential based on atom–atom interactions. The simulations predict that the ethylene molecules are arranged in a herringbone with a centered rectangular unit cell of dimensions 4.95 Å × 7.05 Å. In this structure, the molecular C=C axes are parallel to the surface, and are oriented at 60° angles from each other, while the molecular planes are tilted some 55° from the plane of the surface. The structure was found to be essentially independent of the assumed corrugation of the graphite surface.

Molecular dynamics simulations of the diffusion of benzene sub-monolayer films on graphite basal plane surfaces

Carbon ◽  
2009 ◽  
Vol 47 (11) ◽  
pp. 2627-2639 ◽  
Author(s):  
Peter Fouquet ◽  
Mark R. Johnson ◽  
Holly Hedgeland ◽  
Andrew P. Jardine ◽  
John Ellis ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Basal Plane ◽  
Monolayer Films ◽  
Graphite Basal Plane ◽  
Dynamics Simulations

scholarly journals Achirality in the low temperature structure and lattice modes of tris(acetylacetonate)iron(iii)

2016 ◽  
Vol 45 (19) ◽  
pp. 8278-8283
Author(s):  
Thomas K. Ellis ◽  
Gordon J. Kearley ◽  
Ross O. Piltz ◽  
Upali A. Jayasooriya ◽  
John A. Stride
Keyword(s):  
Molecular Dynamics ◽  
Low Temperature ◽  
Neutron Scattering ◽  
Coordination Complex ◽  
Temperature Structure ◽  
Space Group ◽  
Flexible Ligand ◽  
Ligand Shell ◽  
Lattice Modes

The relatively ubiquitous mononuclear inorganic coordination complex tris(acetylaceonate) iron(iii) has been studied using neutron scattering techniques. The molecular dynamics are shown to be dominated by motions of the highly flexible ligand shell in a non-chiral space group.

scholarly journals Low-Temperature Structure and Dynamics in Cu2Se

2015 ◽  
Vol 119 (35) ◽  
pp. 20293-20298 ◽  
Author(s):  
Ali A. Sirusi ◽  
Sedat Ballikaya ◽  
Ctirad Uher ◽  
Joseph H. Ross
Keyword(s):  
Low Temperature ◽  
Temperature Structure ◽  
Structure And Dynamics

A study of the low-temperature structure of SF6

1992 ◽  
Vol 202 (3-4) ◽  
Author(s):  
Lu Hua ◽  
G. Stuart Pawley
Keyword(s):  
Molecular Dynamics ◽  
Low Temperature ◽  
Molecular Dynamics Method ◽  
Temperature Structure ◽  
Array Processor ◽  
Distributed Array ◽  
Dynamics Method

AbstractThe stress-free molecular dynamics method has been carried out on a Distributed Array Processor (DAP) to study the phases of SF

Low-Temperature Structure and Dynamics of Brucite

1997 ◽  
Vol 101 (46) ◽  
pp. 9458-9462 ◽  
Author(s):  
B. C. Chakoumakos ◽  
C.-K. Loong ◽  
A. J. Schultz
Keyword(s):  
Low Temperature ◽  
Temperature Structure ◽  
Structure And Dynamics
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