Application of a quantum genetic algorithm and QTAIM analysis in the study of structural and electronic properties of ne
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ORIGINAL PAPER
Application of a quantum genetic algorithm and QTAIM analysis in the study of structural and electronic properties of neutral bimetallic clusters NaxLiy (4 ≤ x + y ≤ 10) Frederico Teixeira Silva 1 & Acassio Rocha-Santos 2 & Caio L. Firme 3 & Leonardo A. De Souza 4 & Italo C. Anjos 5 & Jadson C. Belchior 4 Received: 31 May 2020 / Accepted: 15 October 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract Alloy clusters of NaxLiy (4 ≤ x + y ≤ 10) are studied by exploring the potential energy surface in the ab initio MP2 level with the support of a quantum genetic algorithm (QGA). In some cases, the structures have been also refined with DFT and coupledcluster methods. The general trends of sodium-lithium structures are in line with previous studies. The ionization potentials and polarizabilities to all structures were calculated with MP2 method and the average error between these two properties compared with experimental data was 6% and 13%, respectively. The topological analysis based on quantum theory of atoms in molecules (QTAIM) showed that by increasing the cluster size of the diatomic system there was a decrease of atomic interaction energies. The degree of degeneracy from D3BIA aromaticity index and the analysis of the atomic charges showed the influence (by charge transfer) of the chemical element in lower quantity in the cluster with respect to the other atoms. Our achievements of comparing our theoretical results with available experimental data have demonstrated that our approach can also predict satisfactorily quantum atomic and alloy clusters properties, at least, for low nuclearities. Keywords Metal clusters . Quantum genetic algorithm . MP2 . Coupled-cluster . QTAIM . D3BIA
Introduction A nano-sized cluster of atoms or molecules has a particular set of properties that depends on its composition and size—a distinguishing feature when compared to the condensed matter [1, 2]. The understanding of these properties has allowed the design of a wide range of nanomaterials, which are applied in
medicine [1, 3–14], catalysis [11, 13], semiconductors materials [15–19], fuel cells [16, 20], etc. A prominent class of nanomaterials is the nanoalloy which may exhibit distinct properties from the pure metal clusters and it has application in the electronics and engineering fields [2, 21]. Alloy systems are important for the development of new materials with very specific properties [22–26]. Sodium-lithium (Na-Li) alloy has high
This paper belongs to Topical Collection XX - Brazilian Symposium of Theoretical Chemistry (SBQT2019) Electronic supplementary material The online version of this article (https://doi.org/10.1007/s00894-020-04576-1) contains supplementary material, which is available to authorized users. * Jadson C. Belchior [email protected]
3
Chemistry Institute, Universidade Federal do Rio Grande do Norte, Av. Senador Salgado Filho, 3000, Lagoa Nova, Natal, Rio Grande do Norte 59.072-970, Brazil
1
Fundamental Chemistry Department, Universidade Federal de Pe
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