Ab Initio Calculations of the Main Crystal Surfaces of Forsterite (Mg2SiO4): A Preliminary Study to Understand the Nature of Geochemical Processes at the Olivine Interface

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Ab Initio Calculations of the Main Crystal Surfaces of Forsterite (Mg2SiO4): A Preliminary Study to Understand the Nature of Geochemical Processes at the Olivine Interface

We present an accurate ab initio study of the structure and surface energy at 0 K of the (010), (101), (111), (001), (110), (120), and (021) faces of forsterite (Mg2SiO4) using the hybrid Hartree–Fock/density functional B3LYP Hamiltonian and a localized all-electron Gaussian-type basis set. Accordin...

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Bibliographic Details
Main Authors:	Bruno, M., Massaro, F., Prencipe, M., Demichelis, Raffaella, De La Pierre, M., Nestola, F.
Format:	Journal Article
Published:	American Chemical Society 2014
Online Access:	http://hdl.handle.net/20.500.11937/28408

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