First-principles studies of the geometry and energetics of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Si</mml:mi></mml:mrow><mml:mrow><mml:mn>36</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>cluster

Sun, Qiang; Wang, Qian; Jena, P.; Waterman, Susan M.

doi:10.1103/physreva.67.063201

Cited by 39 publications

(28 citation statements)

References 43 publications

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“…The search was coupled with the plane-wave-pseudopotential densityfunctional theory ͑PWP-DFT͒ with the Becke exchange and Lee-Yang-Parr correlation ͑BLYP͒ functional, implemented in the CPMD program. 7 That search not only reproduced previously reported global-minimum structures of Si 19 -Si 21 by Rata et al, 4 but also resulted in new candidates for the global minima of Si 16 -Si 18 , and Si 22 . We showed that these new candidates built onto the six/six Si 6 /Si 6 motif are lower in energy than the lowest-energy isomers reported previously.…”

Section: Introductionsupporting

confidence: 74%

“…Therefore, any identification of certain types of generic structural feature ͑e.g., TTP motif͒ can dramatically reduce computation cost for the first-principles global search and more importantly it can provide additional physical insight ͑or guide͒ into growth patterns of medium-to-large-sized clusters. For example, we have recently used the carbon fullerene as structural motifs 19 to construct "stuffed fullerene-type" 20,21 low-lying medium-sized clusters Si 40 ,Si 45 , and Si 50 . The physical insight for this fullerenecage-based cluster construction was gained through an unbiased global search using genetic algorithm combined with TB method.…”

Section: Discussionmentioning

confidence: 99%

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Structures and stability of medium-sized silicon clusters. III. Reexamination of motif transition in growth pattern from Si15 to Si20

Yoo

Zeng

2005

The Journal of Chemical Physics

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It has been established from experiments that stable medium-sized ionic clusters Si 15 -Si 20 are prolate in shape. Density-functional theories ͑DFTs͒ also predict that nearly all low-lying neutral clusters in this size range are prolate in shape. Moreover, most of them are built onto two generic structural motifs, either the tricapped-trigonal-prism ͑TTP͒ Si 9 motif or the six/six Si 6 /Si 6 ͑sixfold-puckered hexagonal ring Si 6 plus six-atom tetragonal bipyramid Si 6 ͒ motif. However, it appears that the exact location of the TTP-to-six/six motif transition is dependent on the functional ͑e.g., PBE or BLYP͒ used in the DFT calculations. Here, we present total-energy calculations for two series of clusters ͑one series containing six/six motif and the other containing the TTP motif͒ in the size range of Si 16 -Si 20 . The calculations were based on all-electron DFT methods with a medium ͓6-311G ͑2d͔͒ and a large ͑cc-pVTZ͒ basis sets, as well as coupled-cluster single and double substitutions ͑including triple excitations͒ ͓CCSD͑T͔͒ method with a modest ͑cc-pVDZ͒ basis set. In the DFT calculations, two popular hybrid density functionals, the B3LYP and PBE1PBE, were selected. It is found that the B3LYP total-energy calculations slightly favor the six/six motif, whereas the PBE1PBE calculations slightly favor the TTP motif. The CCSD͑T͒ total-energy calculations, however, show that isomers based on the six/six motif are energetically slightly favorable in the size range of Si 16 -Si 20 . Hence, the TTP-to-six/six motif transition is more likely to occur at Si 16 .

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Section: Introductionsupporting

confidence: 74%

Section: Discussionmentioning

confidence: 99%

Structures and stability of medium-sized silicon clusters. III. Reexamination of motif transition in growth pattern from Si15 to Si20

Yoo

Zeng

2005

The Journal of Chemical Physics

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“…For the medium sized Si cluster, spherical structure is more stable, confirmed the experimental predictions [12]. In fact, this kind of structural transition already begins at Si 36 cluster [15]; (2) Si 24 with fullerene cage is not the structure unit for Si nano-wire, different from the expectations [11].…”

Section: Resultssupporting

confidence: 49%

Geometry and energetics of Si₆₀isomers

Sun

Wang

Jena

et al. 2003

Science and Technology of Advanced Materials

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The novel electronic, optical and super-conducting properties exhibited by C 60 and its assembled materials have greatly stimulated the scientists all over the world racing to study Si 60 . In this paper we performed an extensive search from eighteen isomers including cages, wires, and stuffed structures of Si. It is found that the fullerene cage is not stable, and the tricapped-trigonal-prism unit is not the structural unit for Si 60 . While the spherical compact structure is the most stable energetically, in agreement with experiments which suggested a transition from the elongated geometry to a more spherical one for the medium sized Si clusters [J.

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“…These results compare rather well with the experiments by . However, the theoretical determination of the most stable structures in medium-size Si clusters is a very complex task: see for example the debate about the structure of Si 36 in Sun et al (2003) and Bazterra et al (2004). Mélinon et al (1998Mélinon et al ( , 1997 demonstrated that the models based on quantum confinement in crystalline silicon clusters fail for films containing grains of less than 2 nm of diameter (say N 200).…”

Section: Silicon Clustersmentioning

confidence: 99%

Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects

Baletto¹,

Ferrando²

2005

Rev. Mod. Phys.

1,663

1,498

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The structural properties of free nanoclusters are reviewed. Special attention is paid to the interplay of energetic, thermodynamic and kinetic factors in the explanation of the clusters structures which are actually observed in the experiments. The review starts with a brief summary of the experimental methods for the production of free nanoclusters, and then proceeds with a guideline given by theoretical and simulation issues, always discussed in close connection with the experimental results. The energetic properties are treated first, evidencing general trends, describing the methods for modelling the interactions between the elementary cluster constituents, and for the global optimization on the cluster potential energy surface. After that, a chapter on cluster thermodynamics follows. The discussion includes the analysis of solid-solid structural transitions, and of melting with its size dependence. The last part is devoted to the growth kinetics of free nanoclusters, and treats the growth of isolated clusters and their coalescence. Several specific systems are analyzed.

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First-principles studies of the geometry and energetics of theSi36cluster

Cited by 39 publications

References 43 publications

Structures and stability of medium-sized silicon clusters. III. Reexamination of motif transition in growth pattern from Si15 to Si20

Structures and stability of medium-sized silicon clusters. III. Reexamination of motif transition in growth pattern from Si15 to Si20

Geometry and energetics of Si₆₀isomers

Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects

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First-principles studies of the geometry and energetics of theSi36cluster

Cited by 39 publications

References 43 publications

Structures and stability of medium-sized silicon clusters. III. Reexamination of motif transition in growth pattern from Si15 to Si20

Structures and stability of medium-sized silicon clusters. III. Reexamination of motif transition in growth pattern from Si15 to Si20

Geometry and energetics of Si60isomers

Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects

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Geometry and energetics of Si₆₀isomers