Ab initio crystal structure prediction by combining symmetry analysis representations and total energy calculations. An insight into the structure of Mg(BH4)2

Riccarda Caputo; Arkadiusz Kupczak; Wieslawa Sikora; Adem Tekin

doi:10.1039/c2cp43090h

Ab initio crystal structure prediction by combining symmetry analysis representations and total energy calculations. An insight into the structure of Mg(BH4)2

Phys Chem Chem Phys. 2013 Feb 7;15(5):1471-80. doi: 10.1039/c2cp43090h.

Authors

Riccarda Caputo¹, Arkadiusz Kupczak, Wieslawa Sikora, Adem Tekin

Affiliation

¹ ETH Zürich, Swiss Federal Institute of Technology, Department of Chemistry and Applied Biosciences, Lab Inorganic Chemistry, Wolfgang-Pauli Strasse 10, CH-8093 Zürich, Switzerland. riccarda.caputo@inorg.chem.ethz.ch

PMID: 23235800
DOI: 10.1039/c2cp43090h

Abstract

In materials science there is an increasing need for developing a robust and reliable first-principle approach capable of predicting crystal structures, by taking only the stoichiometry as an input. We integrate several methodologies to tackle this problem including quantum chemistry cluster calculations, simulated annealing algorithm for structure modelling, density functional theory total energy calculations and symmetry group analysis. A case study is Mg(BH(4))(2) in the aim to find the reasons for discrepancies between theoretically and experimentally proposed structures. In addition to new stable monoclinic, orthorhombic and tetragonal structures, a cubic one is suggested as a possible high energy structure. Moreover, the symmetry group analysis makes possible to link symmetry-related structures via group-subgroup relations, and subsequently identify local minima on the Potential Energy Surface.