Structures and properties of neutral gallium clusters: A theoretical investigation

Drebov, Nedko; Weigend, Florian; Ahlrichs, Reinhart

doi:10.1063/1.3615501

Cited by 43 publications

(46 citation statements)

References 38 publications

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“…Our result agrees with Drebov and Jones et al’s results [9,39]. However, Gong and Tosatti applied an ab initio molecular-dynamics method and showed the most stable structure to be a distorted prism structure with C 2v point symmetry [6].…”

Section: Resultssupporting

confidence: 91%

Geometrical Structures and Electronic Properties of Ga6 and Ga5X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters

Yao

et al. 2018

Materials

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Based on the unbiased CALYPSO (Crystal structure Analysis by Particle Swarm Optimization) structure searching method in combination with density functional theory (DFT), the geometrical structures and electronic properties are investigated theoretically for Ga6 and Ga5X (X = B, C, N, O, F, Al, Si, P, S, Cl) clusters. The PBE0 exchange-correlation functional and the 6-311G(d) basis set is carried out to determine global minima on potential energy surfaces. The relative stabilities of the clusters are examined by the binding energies and substitution reaction. Following the predictions of the Jellium model, the Ga5B cluster with the 18 valence electrons is the most stable structure. At last, with the obtained lowest energy structures, some physical properties such as electrons transfer, molecular orbitals, and total and partial densities of states are discussed, respectively.

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Section: Resultssupporting

confidence: 91%

Geometrical Structures and Electronic Properties of Ga6 and Ga5X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters

Yao

et al. 2018

Materials

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“…The calculated results are summarized in Supporting Information Table S1 and the optimized molecular structures are shown in Supporting Information Figure S1. As shown in Supporting Information Table S1, the Al−O bond lengths in two electronic states ( 2 Π and 2 Σ + ) of AlO calculated by M06‐2X are in close agreement with the experimental values . All other functionals slightly overestimated the Al−O bond length and, especially, the B3LYP functional overestimated the Al−O bond length considerably.…”

Section: Resultssupporting

confidence: 72%

Reactivity of molecular oxygen with aluminum clusters: Density functional and Ab Initio molecular dynamics simulation study

Paranthaman

Moon

Hong

et al. 2016

Int J of Quantum Chemistry

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Dissociative adsorption of molecular oxygen (O 2 ) on aluminum (Al) clusters has attracted much interest in the field of surface science and catalysis, but theoretical predictions of the reactivity of this reaction in terms of barrier height is still challenging. In this regard, we systematically investigate the reactivity of O 2 with Al clusters using density functional theory (DFT) and atom-centered density matrix propagation (ADMP) simulations. We also calculate potential energy surfaces (PESs) of the reaction between O 2 and Al clusters to estimate the barrier energy of this reaction. The M06-2X functional gives the barrier energy in agreement with the one calculated by coupled cluster singles and doubles with perturbed triples (CCSD(T)) while the TPSSh functional significantly underestimates the barrier height. The ADMP simulation using the M06-2X functional predicts the reactivity of O 2 with the Al cluster in agreement with the experimental findings, that is, singlet O 2 readily reacts with Al clusters but triplet O 2 is less reactive. We found that the ability of a DFT functional to describe the charge transfer appropriately is critical for calculating the barrier energy and the reactivity of the reaction of O 2 with Al clusters. The M06-2X functional is relevant for investigating chemical reactions involving Al and O 2 .

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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

198

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 and properties of neutral gallium clusters: A theoretical investigation

Cited by 43 publications

References 38 publications

Geometrical Structures and Electronic Properties of Ga6 and Ga5X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters

Geometrical Structures and Electronic Properties of Ga6 and Ga5X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters

Reactivity of molecular oxygen with aluminum clusters: Density functional and Ab Initio molecular dynamics simulation study

Global optimization of clusters using electronic structure methods

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