Ab initio periodic Hartree-Fock study of lizardite 1T

Abstract

Other| December 01, 1996 Ab initio periodic Hartree-Fock study of lizardite 1T Lubomir Smrcok; Lubomir Smrcok Slovak Academy of Sciences, Institute of Inorganic Chemistry, Bratislava, Slovak Republic Search for other works by this author on: GSW Google Scholar Lubomir Benco Lubomir Benco Search for other works by this author on: GSW Google Scholar American Mineralogist (1996) 81 (11-12): 1405–1412. https://doi.org/10.2138/am-1996-11-1213 Article history first online: 02 Mar 2017 Cite View This Citation Add to Citation Manager Share Icon Share Facebook Twitter LinkedIn Email Tools Icon Tools Get Permissions Search Site Citation Lubomir Smrcok, Lubomir Benco; Ab initio periodic Hartree-Fock study of lizardite 1T. American Mineralogist 1996;; 81 (11-12): 1405–1412. doi: https://doi.org/10.2138/am-1996-11-1213 Download citation file: Ris (Zotero) Refmanager EasyBib Bookends Mendeley Papers EndNote RefWorks BibTex toolbar search Search nav search search input Search input auto suggest search filter All ContentBy SocietyAmerican Mineralogist Search Advanced Search Abstract A periodic ab initio Hartree-Fock LCAO study was performed on the 1:1 sheet silicate lizardite, Mg3Si2O5(OH)4, which has P31 m symmetry. A total of 258 atomic orbitals were described using double-zeta-quality basis sets augmented with polarization d (Si, Mg, O) and p (H) functions. Density of states and electron charge-density maps were calculated to investigate the electronic properties. The majority of the valence states are composed of O and Si atomic orbitals with little contribution from H atoms. Calculations showed that although there are about 0.5|e| in Si d and about 0.1 |e| in Mg d orbitals, the population of O d orbitals is negligible. The maps of charge density show that interlayer hydrogen bonds fix adjacent 1:1 layers. Positions of the main O peaks in projected density of states evaluated for both three-dimensional (3D) and two-dimensional (2D) calculations were influenced by layer-to-layer interactions, especially hydrogen bonds. This content is PDF only. Please click on the PDF icon to access. First Page Preview Close Modal You do not currently have access to this article.