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...
| Main Authors: | , , , , , |
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| Format: | Journal Article |
| Published: |
American Chemical Society
2014
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| Online Access: | http://hdl.handle.net/20.500.11937/28408 |