Coverage-dependent adsorption of atomic sulfur on Fe(110): A DFT study

Article Abstract:

Adsorption of atomic sulfur at different coverages on the Fe(110) surface is examined using density functional theory (DFT) in order to investigate the effect that adsorbate-adsorbate interactions may have on the surface properties. The bonding of S to the surface is found to change from being S-Fe dominated at the lower coverages to being S-S dominated at the higher coverages where the adjacent S atoms are closer together and interact strongly with each other.

Sulfur, Adsorption, Density functionals, Density functional theory, Sulphur

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Classical molecular dynamics study of [60]fullerene interactions with silica and polyester surfaces

Article Abstract:

The interaction of neutral and charged fullerenes with model silica and polyester surfaces is examined by using molecular dynamics simulations. Functionalization of the polyester surface has prevented the [C.sub.60] from approaching as close to the polyester surface and fluorination has led to improved resistance to positively charged fullerenes, compared to the unmodified polyester.

Australia, Industrial sand, Silica & Silica Sand, Industrial Sand Mining, Silica, Molecular dynamics, Chemical properties, Silicon dioxide, Fullerenes

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