Prof. Bartolomeo Civalleri, Department of Chemistry, University of Torino, Italy

Ab initio modelling of materials with CRYSTAL: Metal-Organic Frameworks as a case study
When Jan 21, 2019
from 02:00 PM to 03:00 PM
Where LR1, Thom Building
Contact Name
Contact Phone +44 (0) 1865 273030
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CRYSTAL is a computational tool for solid state chemistry, physics and materials science [1].

It computes the electronic structure of periodic systems within the Hartree–Fock (originally) and density functional theory (DFT) single particle models using Bloch functions. A special feature of the code is that the crystal orbitals are expanded as linear combinations of atom-centered Gaussian-type functions. It can be used to study the properties of many types of compounds characterized by periodicity in one dimension (quasilinear and helical polymers, nanotubes), two dimensions (monolayers, slabs), or three dimensions (crystals, solid solutions, substitutionally disordered systems). As a limiting case, molecules can also be studied.

In this talk, I will present the main features of the CRYSTAL program and the new capabilities made available in the last release of the code (CRYSTAL17) [2].

In particular, I will exemplify this through the application of CRYSTAL in the modelling of metal-organic frameworks (MOFs). Results will be presented on the prediction of their structure and adsorption properties: from small to giant MOFs. Electronic, dielectric, vibrational and mechanical properties of MOFs will be also discussed to highlight structure-property relationships [3-6].

 

[1] CRYSTAL official web page: www.crystal.unito.it

[2] R. Dovesi et al. WIREs Comput. Mol. Sci., 2018, e1360

[3] M. R. Ryder et al. ChemPlusChem 2018, 83, 308-316

[4] K. Titov et al. J. Phys. Chem. Lett. 2017, 8, 5035−5040

[5] C. Atzori et al. J. Phys. Chem. C 2017, 121, 9312−9324

[6] M. R. Ryder et al. Phys. Chem. Chem. Phys., 2016, 18, 9079-9087