Global geometry optimization of small silicon clusters with empirical potentials and at the DFT level

Tekin, Adem; Hartke, Bernd

doi:10.1039/b312450a

Cited by 46 publications

(43 citation statements)

References 42 publications

(83 reference statements)

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“…The structure Si 13 was found by Ho et al [6], the rotationally symmetric Si 13d structure was recently proposed by Hartke [25], Si 13f by Röthlisberger et al [26] and Si 13g by Jeong et al [27]. Using DMHM [15] we found new low-lying structures Si 13a , Si 13b , Si 13c and Si 13e .…”

supporting

confidence: 49%

Erratum: Questioning the existence of a unique ground-state structure for Si clusters [Phys. Rev. B75, 085411 (2007)]

Hellmann¹,

Hennig²,

Goedecker³

et al. 2007

Phys. Rev. B

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Density functional and quantum Monte Carlo calculations challenge the existence of a unique ground state structure for certain Si clusters. For Si clusters with more than a dozen atoms the lowest ten isomers are close in energy and for some clusters entropic effects can change the energetic ordering of the configurations. Isotope pure configurations with rotational symmetry and symmetric configurations containing one additional isotope are disfavored by these effects. Comparisons with experiment are thus difficult since a mixture of configurations is to be expected at thermal equilibrium.

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supporting

confidence: 49%

Erratum: Questioning the existence of a unique ground-state structure for Si clusters [Phys. Rev. B75, 085411 (2007)]

Hellmann¹,

Hennig²,

Goedecker³

et al. 2007

Phys. Rev. B

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“…As a consequence, the conformational changes induced by electron scattering events occur on the same time scale even though the time scales of the corresponding thermal activations differ by ten orders of magnitude. Figure 5c shows how the scattering cross section depends on the energy transfer E t (from a 60-keV beam electron to a Si atom), which is simply obtained by inserting equation (2) into equation (3).…”

Section: Articlementioning

confidence: 99%

“…The structural identification of silicon clusters has been primarily a theoretical search [1][2][3][4] , as experiments such as vibrational 5 , photoemission 6 , infrared multiple photon dissociation spectroscopy 7 and ion mobility measurements 8 have provided limited and indirect information.…”

mentioning

confidence: 99%

Direct visualization of reversible dynamics in a Si6 cluster embedded in a graphene pore

et al. 2013

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Clusters containing only a handful of atoms have been the subject of extensive theoretical and experimental studies, but their direct imaging has not been possible so far, with information about their structure provided mainly by theory. Here we report a direct atomically-resolved observation of a single Si 6 cluster trapped in a graphene nanopore. Furthermore, though electron-beam-induced irreversible atomic displacements have been reported before, here we report a sequence of images that show a reversible, oscillatory, conformational change: one of the Si atoms jumps back and forth between two different positions. Density-functional calculations show that the embedded cluster is exploring metastable configurations under the influence of the beam, providing direct information on the atomic-scale energy landscape. The capture of a Si cluster in a graphene nanopore suggests the possibility of patterning nanopores and assembling atomic clusters with a potential for applications.

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“…Note also that Si 12b is the lowest-energy structure of neutral Si 12 cluster. [22][23][24] Si 12c 2− is the third lowest-energy isomer ͑at DFT level͒. However, it is nearly degenerate in energy ͓at CCSD͑T͒ level͔ with Si 12a 2− and, thus, it is a competitive candidate for the lowest-energy isomer.…”

Section: A Si 12 2−mentioning

confidence: 99%

Search for lowest-energy structure of Zintl dianion Si122−, Ge122−, and Sn122−

Shao

Bulusu

Zeng

2008

The Journal of Chemical Physics

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We perform an unbiased search for the lowest-energy structures of Zintl dianions ͑Si 12 2− , Ge 12 2− , and Sn 12 2− ͒, by using the basin-hopping ͑BH͒ global optimization method combined with density functional theory geometric optimization. High-level ab initio calculation at the coupled-cluster level is used to determine relative stabilities and energy ranking among competitive low-lying isomers of the dianions obtained from the BH search. For Si 12 2− , all BH searches ͑based on independent initial structures͒ lead to the same lowest-energy structure Si 12a 2− , a tricapped trigonal prism ͑TTP͒ with C s group symmetry. Coupled-cluster calculation, however, suggests that another

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Global geometry optimization of small silicon clusters with empirical potentials and at the DFT level

Cited by 46 publications

References 42 publications

Erratum: Questioning the existence of a unique ground-state structure for Si clusters [Phys. Rev. B75, 085411 (2007)]

Erratum: Questioning the existence of a unique ground-state structure for Si clusters [Phys. Rev. B75, 085411 (2007)]

Direct visualization of reversible dynamics in a Si6 cluster embedded in a graphene pore

Search for lowest-energy structure of Zintl dianion Si122−, Ge122−, and Sn122−

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