First-Principle Modelling of Forsterite Surface Properties: Accuracy of Methods and Basis Sets
The seven main crystal surfaces of forsterite (Mg2SiO4) were modeled using various Gaussian-type basis sets, and several formulations for the exchange-correlation functional within the density functional theory (DFT). The recently developed pob-TZVP basis set provides the best results for all proper...
| Main Authors: | , , , , , |
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| Format: | Journal Article |
| Published: |
Wiley
2015
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| Online Access: | http://hdl.handle.net/20.500.11937/42290 |