A QUANTUM-MECHANICAL STUDY OF THE (110) SURFACE OF SPHALERITE (ZNS) AND ITS INTERACTION WITH PB2+ SPECIES

dc.contributor.author	Steele H.M.
dc.contributor.author	Hillier I.H.
dc.contributor.author	Wright K.
dc.date.accessioned	2022-02-09T04:36:58Z
dc.date.available	2022-02-09T04:36:58Z
dc.date.issued	2003
dc.identifier	https://elibrary.ru/item.asp?id=32221017
dc.identifier.citation	Physics and Chemistry of Minerals, 2003, 30, 2, 69-75
dc.identifier.issn	0342-1791
dc.identifier.uri	https://repository.geologyscience.ru/handle/123456789/35132
dc.description.abstract	The structure of the (110) surface of sphalerite has been studied using mainly quantum-mechanical (QM) methods. The experimentally observed puckering of the surface is well reproduced by periodic plane wave density functional calculations. Water adsorption on this surface is modelled using this QM approach and is used to judge the accuracy of less computationally demanding cluster methods. A cluster model, thus validated, is used to study the possible modes of interaction of Pb2+ ions with the (110) surface. It is found that adsorption of hydrated PbO and PbOH+ is energetically feasible and leads to Pb–O distances compatible with REFLEXAFS data.
dc.title	A QUANTUM-MECHANICAL STUDY OF THE (110) SURFACE OF SPHALERITE (ZNS) AND ITS INTERACTION WITH PB2+ SPECIES
dc.type	Статья

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