Structures of medium sized tin cluster anions

Wiesel, Anne; Drebov, Nedko; Rapps, Thomas; Ahlrichs, Reinhart; Schwarz, Ulrike; Kelting, Rebecca; Weis, Patrick; Kappes, Manfred M.; Schooss, Detlef

doi:10.1039/c1cp22874a

Cited by 19 publications

(38 citation statements)

References 46 publications

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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%

“…20 For example, cationic, neutral, and anionic tin clusters have been studied extensively by combining GA-DFT with various experimental methods. [130,[134][135][136] In an interesting case study, Schooss and coworkers [130,136] investigated the structures of medium sized Sn cluster anions, combining GA-DFT calculations with trapped ion electron diffraction and collision-induced dissociation. Population sizes of 40 individuals and up to 32 "offspring" were required to locate several low energy isomers within 15-90 generations at the def-TVZP/TPSS [137] level of theory, to explain the experimental results.…”

Section: Review Wwwq-chemorgmentioning

confidence: 99%

See 1 more Smart Citation

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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Section: Methods System Type Clustersmentioning

confidence: 99%

Section: Review Wwwq-chemorgmentioning

confidence: 99%

Global optimization of clusters using electronic structure methods

Heiles

Johnston

2013

Int J of Quantum Chemistry

202

191

View full text Add to dashboard Cite

show abstract

“…Their experiment was not based on direct calorimentry, but rather on mobility measurements that can sensitively probe structural distortion away from sphericity. As tin clusters in this size range were already known to be highly prolate, a finding which has been repeatedly demonstrated [28,64], it was possible to interpret the persistence of prolate geometries at temperatures of 50 K above the bulk melting temperature of tin (515 K) as evidence that these clusters remained in the solid state.…”

Section: Beyond Melting Point Depressionmentioning

confidence: 87%

“…Such studies -including also photoabsortion spectra -have been able to demonstrate the likely coexistence of isomers at finite temperature as well [26]. A similar comparison of theory and experiment has been used to deduce the structures of metal cluster based on trapped ion electron diffraction [27,28].…”

Section: Methodsmentioning

confidence: 99%

Cluster melting: new, limiting, and liminal phenomena

Gaston

2018

Advances in Physics: X

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The thermodynamic behaviour of clusters and nanoscale structures is both a challenge to the statistical basis of the theory, and of paramount importance to experiment. In this review, the competing influences that determine the melting temperature and behaviour of small atomic clusters is discussed, with reference to both experiment and theory. The liminal spaces between solid and liquid, the non-scaling and scaling regimes, and the metallic and non-metallic states are discussed, and presented as a primary cause of the emergence of new phenomena. Particular emphasis is given to recent theoretical work that combines each of these liminal regions and enables, through first principles calculations of dynamic atomic interactions in Born Oppenheimer molecular dynamics, the explanation of greater than bulk melting temperatures in certain atomic cluster systems. Some perspective is also given on the important questions in nanoscale thermodynamics that remain to be addressed. ARTICLE HISTORY

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“…The GM structures for the larger clusters are mainly single or multiple capped prisms or antiprisms. Schooss et al employed a joint GA-DFT approach with TIED and collision-induced dissociation to determine the structures of medium sized tin cluster anions Sn n − (n = 16-19) [178]. They found prolate cluster geometries, which are composed of at least one of three frequently occurring building blocks: pentagonal bipyramid; tricapped trigonal prism; bicapped tetragonal antiprism.…”

Section: Sn Clustersmentioning

confidence: 99%

First principles global optimization of metal clusters and nanoalloys

Jäger

Johnston

2018

Advances in Physics: X

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The global optimization of nanoparticles, such as pure or bimetallic metal clusters, has become a very important and sophisticated research field in modern nanoscience. The possibility of using more rigorous quantum chemical first principle methods during the global optimization has been facilitated by the development of more powerful computer hardware as well as more efficient algorithms. In this review, recent advances in first principle global optimization methods are described, with the main focus on genetic algorithms coupled with density functional theory for optimizing sub-nanometre metal clusters and nanoalloys.

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Structures of medium sized tin cluster anions

Cited by 19 publications

References 46 publications

Global optimization of clusters using electronic structure methods

Global optimization of clusters using electronic structure methods

Cluster melting: new, limiting, and liminal phenomena

First principles global optimization of metal clusters and nanoalloys

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