Structures of Aln, its anions and cations up to n=34: A theoretical investigation

Drebov, Nedko; Ahlrichs, Reinhart

doi:10.1063/1.3403692

Cited by 58 publications

(74 citation statements)

References 35 publications

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“…Our Al 24 cluster is 0.094 eV lower in total energy (3.92 meV/atom) than the one previously reported, 91 and from our knowledge this is the first time that this structure has ever been reported. For Al 23 , Al 26 , Al 27 , Al 28 , and Al 30 we were unable to match the putative global minima reported by Drebov and Ahlrichs; 91 however, the energy differences are relatively small.…”

Section: Resultsmentioning

confidence: 50%

Revised Basin-Hopping Monte Carlo Algorithm for Structure Optimization of Clusters and Nanoparticles

Rondina

Silva

2013

J. Chem. Inf. Model.

113

123

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Suggestions for improving the Basin-Hopping Monte Carlo (BHMC) algorithm for unbiased global optimization of clusters and nanoparticles are presented. The traditional basin-hopping exploration scheme with Monte Carlo sampling is improved by bringing together novel strategies and techniques employed in different global optimization methods, however, with the care of keeping the underlying algorithm of BHMC unchanged. The improvements include a total of eleven local and nonlocal trial operators tailored for clusters and nanoparticles that allow an efficient exploration of the potential energy surface, two different strategies (static and dynamic) of operator selection, and a filter operator to handle unphysical solutions. In order to assess the efficiency of our strategies, we applied our implementation to several classes of systems, including Lennard-Jones and Sutton-Chen clusters with up to 147 and 148 atoms, respectively, a set of Lennard-Jones nanoparticles with sizes ranging from 200 to 1500 atoms, binary Lennard-Jones clusters with up to 100 atoms, (AgPd)55 alloy clusters described by the Sutton-Chen potential, and aluminum clusters with up to 30 atoms described within the density functional theory framework. Using unbiased global search our implementation was able to reproduce successfully the great majority of all published results for the systems considered and in many cases with more efficiency than the standard BHMC. We were also able to locate previously unknown global minimum structures for some of the systems considered. This revised BHMC method is a valuable tool for aiding theoretical investigations leading to a better understanding of atomic structures of clusters and nanoparticles.

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Section: Resultsmentioning

confidence: 50%

Revised Basin-Hopping Monte Carlo Algorithm for Structure Optimization of Clusters and Nanoparticles

Rondina

Silva

2013

J. Chem. Inf. Model.

113

123

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“…Our results are also consistent with those of the earlier work. 11 The long-rangecorrected functionals, ωB97X and ωB97XD, show larger deviations in E coh and D e than other functionals except B3LYP, BLYP, and M06-L. In the calculations of E coh and D e , mixing exact exchange viz.…”

Section: ■ Computational Detailsmentioning

confidence: 96%

Density Functional Theory Assessment of Molecular Structures and Energies of Neutral and Anionic Al_n (n = 2–10) Clusters

et al. 2013

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We report the results of a benchmarking study on hybrid, hybrid-meta, long-range-corrected, meta-generalized gradient approximation (meta-GGA), and GGA density functional theory (DFT) methods for aluminum (Al) clusters. A range of DFT functionals, such as B3LYP, B1B95, PBE0, mPW1PW91, M06, M06-2X, ωB97X, ωB97XD, TPSSh, BLYP, PBE, mPWPW91, M06-L, and TPSS, have been used to optimize the molecular structures and calculate the vibrational frequencies and four energetic parameters for neutral and anionic Al(n) (n = 2-10) clusters. The performances of these functionals are assessed systematically by calculating the vertical ionization energy for neutral Al clusters and the vertical electron detachment energy for anionic Al clusters, along with the cohesive energy and dissociation energy. The results are compared with the available experimental and high-level ab initio calculated results. The calculated results showed that the PBE0 and mPW1PW91 functionals generally provide better results than the other functionals studied. TPSS can be a good choice for the calculations of very large Al clusters. On the other hand, the B3LYP, BLYP, and M06-L functionals are in poor agreement with the available experimental and theoretical results. The calculated results suggest that the hybrid DFT functionals like B3LYP do not always provide better performance than GGA functionals.

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“…Genetic algorithm Main-group elements and coinage metals Li, [117] Cs, [119] B, [118] Al, [138] Ga, [139] Si, [140] Sn, [130,[134][135][136] Pb, [141] P, [142] As, [142] Bi, [143] Cu, [126,144] Ag, [94,125,126] Au [94,125,126,145] Nanoalloys Na-Si, [127] Sn-Bi, [146,147] Ag-Cu, [126] Au-Cu, [126] Au-Ag [94,125] Oxide a and other systems Li-O, [148] Be-O, [149] Mg-O, [150,151] B-O, [152] Al-O, [153] Ce-O, [154] W-O, [155] Li-F, [156] Al-H, [157] B-C, [158] Li-Al-B, [159] H 2 O-H [160] Complex systems Ag-Lig, [161] Au-Surf, [131,162] Au-Pd-Surf [162] Basin hopping Homoatomic B, <...>…”

Section: Methods System Type Clustersmentioning

confidence: 99%

Global optimization of clusters using electronic structure methods

Heiles

Johnston

2013

Int J of Quantum Chemistry

202

191

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Over the past decade, there has been a significant growth in the development and application of methods for performing global optimization (GO) of cluster and nanoparticle structures using first-principles electronic structure methods coupled to sophisticated search algorithms. This has in part been driven by the desire to avoid the use of empirical potentials (EPs), especially in cases where no reliable potentials exist to guide the search toward reasonable regions of configuration space. This has been facilitated by improvements in the reliability of the search algorithms, increased efficiency of the electronic structure methods, and the development of faster, multiprocessor high-performance computing architectures. In this review, we give a brief overview of GO algorithms, though concentrating mainly on genetic algorithm and basin hopping techniques, first in combination with EPs. The major part of the review then deals with details of the implementation and application of these search methods to allow exploration for global minimum cluster structures directly using electronic structure methods and, in particular, density functional theory. Example applications are presented, ranging from isolated monometallic and bimetallic clusters to molecular clusters and ligated and surface supported metal clusters. Finally, some possible future developments are highlighted.

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Structures of Aln, its anions and cations up to n=34: A theoretical investigation

Cited by 58 publications

References 35 publications

Revised Basin-Hopping Monte Carlo Algorithm for Structure Optimization of Clusters and Nanoparticles

Revised Basin-Hopping Monte Carlo Algorithm for Structure Optimization of Clusters and Nanoparticles

Density Functional Theory Assessment of Molecular Structures and Energies of Neutral and Anionic Al_n (n = 2–10) Clusters

Global optimization of clusters using electronic structure methods

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Structures of Aln, its anions and cations up to n=34: A theoretical investigation

Cited by 58 publications

References 35 publications

Revised Basin-Hopping Monte Carlo Algorithm for Structure Optimization of Clusters and Nanoparticles

Revised Basin-Hopping Monte Carlo Algorithm for Structure Optimization of Clusters and Nanoparticles

Density Functional Theory Assessment of Molecular Structures and Energies of Neutral and Anionic Aln (n = 2–10) Clusters

Global optimization of clusters using electronic structure methods

Contact Info

Product

Resources

About

Density Functional Theory Assessment of Molecular Structures and Energies of Neutral and Anionic Al_n (n = 2–10) Clusters