Solvation force between surfaces modified by tethered chains: A density functional approach

2009 ◽  
Vol 130 (13) ◽  
pp. 134501 ◽  
Author(s):  
Orest Pizio ◽  
László Pusztai ◽  
Zofia Sokołowska ◽  
Stefan Sokołowski
Keyword(s):  
Density Functional ◽  
Functional Approach ◽  
Tethered Chains

Influence of a small amount of tethered chains on wetting transitions: A density functional approach

2010 ◽  
Vol 75 (2) ◽  
pp. 221-241 ◽  
Author(s):  
Małgorzata Borówko ◽  
Andrzej Patrykiejew ◽  
Stefan Sokołowski ◽  
Tomasz Staszewski
Keyword(s):  
Density Functional ◽  
Functional Approach ◽  
Solid Surfaces ◽  
Wetting Transitions ◽  
Jones Potential ◽  
Lennard Jones ◽  
Layering Transitions ◽  
Gas Molecules ◽  
Surface Modified ◽  
Tethered Chains

A density functional approach to adsorption and phase behavior of a simple fluid from gas phase on a surface modified with a small amount of grafted chains is presented. The chains are modeled as freely jointed tangent spheres with end segments attached to the surface. The segments and gas molecules interact via the Lennard–Jones potential. We have found that the presence of preadsorbed chains considerably affects wettability of solid surfaces. An increase in the amount of grafted chains leads to a crossover between prewetting and layering transitions. This crossover occurs by merging of successive layering transitions.

Ab initio density functional approach for noncollinear molecular magnetism of multicenter metal clusters

2004 ◽  
Vol 272-276 ◽  
pp. E255-E256 ◽  
Author(s):  
Shusuke Yamanaka ◽  
Ryo Takeda ◽  
Takashi Kawakami ◽  
Kazuto Nakata ◽  
Toshihiro Sakuma ◽  
...  
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Metal Clusters ◽  
Functional Approach ◽  
Molecular Magnetism

scholarly journals Lattice Location of Deuterium in Plasma and Gas Charged Mg Doped GaN

1999 ◽  
Vol 595 ◽  
Author(s):  
W. R. Wampler ◽  
J. C. Barbour ◽  
C. H. Seager ◽  
S. M. Myers ◽  
A. F. Wright ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Lattice Relaxation ◽  
Functional Approach ◽  
Functional Theory ◽  
Ion Channeling ◽  
Total Energies ◽  
Lattice Locations ◽  
Mg Doped

AbstractWe have used ion channeling to examine the lattice configuration of deuterium in Mg doped GaN grown by MOCVD. The deuterium is introduced by exposure to gas phase or ECR plasmas. A density functional approach including lattice relaxation, was used to calculate total energies for various locations and charge states of hydrogen in the wurtzite Mg doped GaN lattice. Results of channeling measurements are compared with channeling simulations for hydrogen at lattice locations predicted by density functional theory.

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