Density functional theory study of hydrogen bonding in ionic molecular materials

Article Abstract:

The hydrogen bonding interactions in a family of novel ionic molecular materials were analyzed by using density functional theory (DFT) in combination with numerical basis sets. The optimized geometries of each dimer system studied were in good agreement with the experimentally determined geometries, and the calculated binding energies were also consistent with those of other ionic hydrogen bonded systems.

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Effects of sulfur coverage on Fe(110) adhesion: A DFT study

Article Abstract:

The effects of adsorbed S at different coverages on the adhesion of Fe(110) surfaces in the match and mismatch is examined using density functional theory (DFT). S is adsorbed in the atop, bridge, and 4-fold hollow sites on one side of the inter face in c(2 x 2) and p(1 x 1) arrangements, corresponding to coverages of 1/2 an 1 monolayer.

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Effect of S arrangement on Fe(110) properties at 1/3 Monolayer Coverage: A DFT study

Article Abstract:

The relative stabilities and properties of different arrangements of S on Fe(110) at a 1/3 monolayer coverage is compared using density functional theory calculations. For all studied arrangements, S is absorbed in the three high-symmetry adsorption sites, 4-fold hollow, 3-fold hollow, bridge and atop sites.

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