• DOI:10.1039/c2cp43090h
• Corpus ID: 5706480

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

@article{Caputo2013AbIC,
  title={Ab initio crystal structure prediction by combining symmetry analysis representations and total energy calculations. An insight into the structure of Mg(BH4)2.},
  author={Riccarda Caputo and Arkadiusz Kupczak and Wieslawa Sikora and Adem Tekin},
  journal={Physical chemistry chemical physics : PCCP},
  year={2013},
  volume={15 5},
  pages={
          1471-80
        }
}

• Riccarda Caputo, A. Kupczak, +1 author A. Tekin
• Published 3 January 2013
• Materials Science
• Physical chemistry chemical physics : PCCP

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.