The quantum chemical characterization of solid state systems is conducted with many different approaches, among which the adoption of periodic boundary conditions to deal with three-dimensional infinite condensed systems. This method, coupled to the Density Functional Theory (DFT), has been proved successful in simulating a huge variety of solids. Only in relatively recent years this ab initio quantum-mechanic approach has been used for the investigation of layer silicate structures and minerals. In the present work, a systematic comparison of different DFT functionals (GGA-PBEsol and hybrid B3LYP) and basis sets (plane waves and all-electron Gaussian-type orbitals) on the geometry, energy, and phonon properties of a model layer silicate, talc [Mg 3Si4O10(OH)2], is presented. Long range dispersion is taken into account by DFT+D method. Results are in agreement with experimental data reported in literature, with minimal deviation given by the GTO/B3LYP-D* method regarding both axial lattice parameters and interaction energy and by PW/PBE-D for the unit-cell volume and angular values. All the considered methods adequately describe the experimental talc infrared spectrum. © 2013 AIP Publishing LLC
Ulian, G., Tosoni, S., & Valdrè, G. (2013). Comparison between Gaussian-type orbitals and plane wave ab initio density functional theory modeling of layer silicates: Talc [mg3Si 4O10(OH)2] as model system. THE JOURNAL OF CHEMICAL PHYSICS, 139(20) [10.1063/1.4830405].
Citazione: | Ulian, G., Tosoni, S., & Valdrè, G. (2013). Comparison between Gaussian-type orbitals and plane wave ab initio density functional theory modeling of layer silicates: Talc [mg3Si 4O10(OH)2] as model system. THE JOURNAL OF CHEMICAL PHYSICS, 139(20) [10.1063/1.4830405]. | |
Tipo: | Articolo in rivista - Articolo scientifico | |
Carattere della pubblicazione: | Scientifica | |
Presenza di un coautore afferente ad Istituzioni straniere: | Si | |
Titolo: | Comparison between Gaussian-type orbitals and plane wave ab initio density functional theory modeling of layer silicates: Talc [mg3Si 4O10(OH)2] as model system | |
Autori: | Ulian, G; Tosoni, S; Valdrè, G | |
Autori: | TOSONI, SERGIO PAOLO (Secondo) | |
Data di pubblicazione: | 2013 | |
Lingua: | English | |
Rivista: | THE JOURNAL OF CHEMICAL PHYSICS | |
Digital Object Identifier (DOI): | http://dx.doi.org/10.1063/1.4830405 | |
Appare nelle tipologie: | 01 - Articolo su rivista |