Theoretical study of small sodium–potassium alloy clusters through genetic algorithm and quantum chemical calculations

Literature Information

Publication Date 2014-02-18
DOI 10.1039/C3CP55379E
Impact Factor 3.676
Authors

Mateus X. Silva, Jadson C. Belchior


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Abstract

Genetic algorithm is employed to survey an empirical potential energy surface for small NaxKy clusters with x + y ≤ 15, providing initial conditions for electronic structure methods. The minima of such empirical potential are assessed and corrected using high level ab initio methods such as CCSD(T), CR-CCSD(T)-L and MP2, and benchmark results are obtained for specific cases. The results are the first calculations for such small alloy clusters and may serve as a reference for further studies. The validity and choice of a proper functional and basis set for DFT calculations are then explored using the benchmark data, where it was found that the usual DFT approach may fail to provide the correct qualitative result for specific systems. The best general agreement to the benchmark calculations is achieved with def2-TZVPP basis set with SVWN5 functional, although the LANL2DZ basis set (with effective core potential) and SVWN5 functional provided the most cost-effective results.

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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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