Abstract
A periodic ab initio Hartree-Fock LCAO study was performed on the 1:1 sheet silicate lizardite, Mg3SiP,(OH)4, which has P31m symmetry. A total of 258 atomic orbitals were described using double-zeta-quality basis sets augmented with polarization d (Si, Mg, 0) 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 0 and Si atomic orbitals with little contribution from H atoms. Calculations showed that although there are about 0.51el in Si d and about O.llel in Mg d orbitals, the population of 0 d orbitals is negligible. The maps of charge density show that interlayer hydrogen bonds fix adjacent I: I layers. Positions of the main 0 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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
