Ab initio Monte Carlo Investigations of Small Lithium Clusters

Srinivas, Sudha; Jellinek, Julius

doi:10.1002/(sici)1521-3951(200001)217:1<311::aid-pssb311>3.0.co;2-m

Cited by 12 publications

(5 citation statements)

References 14 publications

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“…The electronic structure of small metal clusters has long been a subject of intensive theoretical and experimental studies, because of its importance for the understanding of metal-metal interactions and its relevance for catalysis and photography. Alkali metal clusters, such as sodium and lithium clusters, [16][17][18][19][20] have received most attention, which is related to the simplicity of these systems, with each metal atom contributing only one valence electron. Further, detailed investigations have been devoted to transition-metal clusters, and among them prominently noble metal clusters.…”

Section: Introductionmentioning

confidence: 99%

Equilibrium Geometries and Associated Energetic Properties of Mixed Metal−Silicon Clusters from Global Optimization

Hagelberg

2006

J. Phys. Chem. A

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The structural properties of the cluster series Me(m)Si(7-m) (Me = Cu and Li, m < or = 6) are studied by density functional theory (DFT) employing a plane wave basis. The equilibrium geometries and energetic properties of these clusters are obtained by use of the simulated annealing procedure in conjunction with the Nosé thermostat algorithm. The lowest energy isomer thus obtained is analyzed by density functional theory at the B3LYP/6-311+G(d,p) level including all electrons. Pentagonal ground state structures derived from the D(5)(h) equilibrium geometries of both Si(7) and Cu(7) are obtained for Cu(m)Si(7-m) with m < 6. The Li(m)Si(7-m) clusters, in contrast, tend toward adsorption geometries where m Li atoms are attached to a Si(7-m)framework with pronounced negative charge. For both Li(m)Si(7-m) and Cu(m)Si(7-m), a marked decrease of the energy gap is found as the number of metal atom constituents increases.

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Section: Introductionmentioning

confidence: 99%

Equilibrium Geometries and Associated Energetic Properties of Mixed Metal−Silicon Clusters from Global Optimization

Hagelberg

2006

J. Phys. Chem. A

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“…Simulated annealing in combination with stochastic moves and ab initio energies had been applied earlier to various clusters, e.g. the clusters Li 5 H [41], Mg + (H 2 O) n [42] or lithium clusters [43].…”

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confidence: 99%

Ab initio energy landscape of LiF clusters

Doll

Schön

Jansen

2010

The Journal of Chemical Physics

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A global search for possible LiF cluster structures is performed up to (LiF)(8). The method is based on simulated annealing, where all the energies are evaluated on the ab initio level. In addition, the threshold algorithm is employed to determine the energy barriers for the transitions among these structures, for the cluster (LiF)(4), again on the ab initio level, and the corresponding tree graph is obtained.

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“…Another approach, a hybrid of MD and MC simulation in which trial MC moves are generated with classical MD methods, may also enhance the efficiency of ab initio MC simulations. 31 Other techniques aiming at sampling important configurations in the configuration space include the J-walking procedure proposed by Frantz et al 9,13,32 and a big-move method suggested by Akhmatskaya et al 6 .…”

Section: Discussionmentioning

confidence: 99%

Ab initio Monte Carlo simulations for finite-temperature properties: application to lithium clusters and bulk liquid lithium

Wang¹,

Mitchell²,

Rikvold³

2004

Computational Materials Science

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Ab initio Monte Carlo simulations have been performed to determine the equilibrium properties of liquid lithium and lithium clusters at different temperatures. First-principles density-functional methods were employed to calculate the potential-energy change for each proposed change of configuration, which was then accepted or rejected according to the Metropolis Monte Carlo scheme. The resulting structural properties are compared to data from experimental measurements and ab initio molecular dynamics simulations. It is shown that accurate structural information can be obtained with ab initio Monte Carlo simulations at computational costs comparable to ab initio molecular dynamics methods. We demonstrate that ab initio Monte Carlo simulations for the properties of fairly large condensed-matter systems at nonzero temperatures are feasible.

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Ab initio Monte Carlo Investigations of Small Lithium Clusters

Cited by 12 publications

References 14 publications

Equilibrium Geometries and Associated Energetic Properties of Mixed Metal−Silicon Clusters from Global Optimization

Equilibrium Geometries and Associated Energetic Properties of Mixed Metal−Silicon Clusters from Global Optimization

Ab initio energy landscape of LiF clusters

Ab initio Monte Carlo simulations for finite-temperature properties: application to lithium clusters and bulk liquid lithium

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