First-Principle Modelling of Forsterite Surface Properties: Accuracy of Methods and Basis Sets

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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...

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Bibliographic Details
Main Authors:	Demichelis, Raffaella, Bruno, M., Massaro, F., Prencipe, M., De La Pierre, Marco, Nestola, F.
Format:	Journal Article
Published:	Wiley 2015
Online Access:	http://hdl.handle.net/20.500.11937/42290

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