Ab initio crystal structure prediction by combining symmetry analysis representations and total energy calculations. An insight into the structure of Mg(BH4)2
Literature Information
Riccarda Caputo, Arkadiusz Kupczak, Wieslawa Sikora, Adem Tekin
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(BH4)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.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











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