The adsorption of mercury-species on relaxed and rumpled CaO (0 0 1) surfaces investigated by density functional theory.

Abstract

This research examines the importance of several computational choices in modeling mercury species adsorption on calcium oxide surfaces and is the second in a series of papers. The importance of surface relaxation was tested and it was found that adsorption energies changed for HgCl(2), moving adsorption from being at the borderline of physisorption and… (More)
DOI: 10.1007/s00894-010-0741-5

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Cite this paper

@article{Blowers2011TheAO, title={The adsorption of mercury-species on relaxed and rumpled CaO (0 0 1) surfaces investigated by density functional theory.}, author={P. Blowers and Bo Gyeong Kim}, journal={Journal of molecular modeling}, year={2011}, volume={17 3}, pages={505-14} }