Prediction of inorganic crystal framework structures Part 1: Using a genetic algorithm and an indirect approach to exclusion zones

Literature Information

Publication Date 2004-03-03
DOI 10.1039/B315066F
Impact Factor 3.676
Authors

Scott M. Woodley, Peter D. Battle, Julian D. Gale, C. Richard A. Catlow


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Abstract

A genetic algorithm has been used to generate crystal framework structures from the knowledge of only the unit cell dimensions, constituent atoms and by defining exclusion zones–regions within the unit cell from which the constituent atoms are discouraged. The structures of the better candidates produced are relaxed by minimising the lattice energy, which is based on the Born model of a solid. We present details of the implementation within the computational package GULP. Application to generating various microporous silicate framework structures, without imposing any symmetry relations on the ionic positions, is described. The technique developed can be applied generally in generating new feasible framework structures with defined microporous architectures.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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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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