Ab initiocrystal structure prediction by combining symmetry analysis representations and total energy calculations. An insight into the structure of Mg(BH sub(4)) sub(2)

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 calcula...

Full description

Saved in:
Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2013-01, Vol.15 (5), p.1471-1480
Main Authors: Caputo, Riccarda, Kupczak, Arkadiusz, Sikora, Wieslawa, Tekin, Adem
Format: Article
Language:English
Subjects:
Algorithms
Clusters
Group theory
Materials science
Mathematical models
Quantum chemistry
Simulated annealing
Symmetry
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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 sub(4)) sub(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 viagroup-subgroup relations, and subsequently identify local minima on the Potential Energy Surface.
ISSN:1463-9076
1463-9084
DOI:10.1039/c2cp43090h