Effect of sulfur impurity on Fe(110) adhesion: a DFT study
Article Abstract:
The effect of atomic S on the adhesion of Fe(110) surfaces using density functional theory (DFT) within the plane-wave pseudopotential is examined. The effect of relaxation of the interfaces at equilibrium is investigated and indicates to increase the strength of the interface, while reducing the equilibrium interfacial separation.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Atomistic simulation study of the pressure induced incorporation of Helium into C60
Article Abstract:
A mixed quantum and classical molecular dynamics study of the pressure driven incorporation of helium into C60 is presented. The study involves the opening of 3 C-C bonds of a 6-ring, forming a window in the C60 molecule that facilitates the incorporation of a helium atom.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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