Growth Pattern of Silicon Clusters

Bahel, Atul; Pan, Jun; Ramakrishna, Mushti V.

doi:10.1142/s0217984995000759

Cited by 11 publications

(4 citation statements)

References 25 publications

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“…Probably more reliable are CPMD‐SA studies,134 but these were performed only for n <10 and n =33,45, without the interesting size region in‐between. Other works used still less reliable treatments of the electronic problem (semiempirical methods, such as AM1135 or “tight binding” (TB)136–140), but some of them did employ global geometry optimization 139. The overall impression of these and many similar studies is that of differences between each other and to the experiment 141…”

Section: Exemplary Systemsmentioning

confidence: 99%

Structural Transitions in Clusters

Hartke¹

2002

Angew. Chem. Int. Ed.

130

109

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If one adds more particles to a cluster, the energetically optimal structure is neither preserved nor does it change in a continuous fashion. Instead, one finds several cluster size regions where one structural principle dominates almost without exception, and rather narrow boundary regions in‐between. The structure of the solid is usually reached only at relatively large sizes, after more than one structural transition. The occurrence of this general phenomenon of size‐dependent structural transitions does not seem to depend on the nature of the particles, it is found for atomic, molecular, homogeneous, and heterogeneous clusters alike. Clearly, it is a collective many‐body phenomenon which can in principle be calculated but not understood in a fully reductionistic manner. Actual calculations with sufficient accuracy are not feasible today, because of the enormous computational expense, even when unconventional evolutionary algorithms are employed for global geometry optimization. Therefore, simple rules for cluster structures are highly desirable. In fact, we are dealing here not just with the academic quest for linkages between cluster structure and features of the potential energy surface, but structural transitions in clusters are also of immediate relevance for many natural and industrial processes, ranging from crystal growth all the way to nanotechnology. This article provides an exemplary overview of research on this topic, from simple model systems where first qualitative explanations start to be successful, up to more realistic complex systems which are still beyond our understanding.

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Section: Exemplary Systemsmentioning

confidence: 99%

Structural Transitions in Clusters

Hartke¹

2002

Angew. Chem. Int. Ed.

130

109

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“…For n > 11, there have been many DFT studies in the older literature, using local optimization of guessed starting structures. 15,16 There were also some lower-level approaches to the electronic problem like AM1 17 or tight-binding studies, [18][19][20][21][22] sometimes even including global geometry optimization, 21 and of course CP-MDSA. 23 But there were many discrepancies between the results that could not be settled by theory since higher-level calculations start to become too expensive for exhaustive searching of configuration space.…”

Section: Introductionmentioning

confidence: 99%

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

Tekin

Hartke

2004

Phys. Chem. Chem. Phys.

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“…One possibility is models analogous to fullerene cages 18,19 , but given the tendency of Si to form four-fold coordinated structures this seems unlikely. A different approach is to consider models with non-spherical shapes for medium sizes 8,20,21 or with interior and exterior atoms for larger sizes, but [22][23][24] . The assumption that there exist interior and exterior atoms does not necessarily imply that their respective environment will resemble that of bulk or surface atoms.…”

Section: Introductionmentioning

confidence: 99%

Surface-reconstruction-induced geometries of Si clusters

Kaxiras

1997

Phys. Rev. B

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We discuss a generalization of the surface reconstruction arguments for the structure of intermediate size Si clusters, which leads to model geometries for the sizes 33, 39 (two isomers), 45 (two isomers), 49 (two isomers), 57 and 61 (two isomers). The common feature in all these models is a structure that closely resembles the most stable reconstruction of Si surfaces, surrounding a core of bulk-like tetrahedrally bonded atoms. We investigate the energetics and the electronic structure of these models through first-principles density functional theory calculations. These models may be useful in understanding experimental results on the reactivity of Si clusters and their shape as inferred from mobility measurements.

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Growth Pattern of Silicon Clusters

Cited by 11 publications

References 25 publications

Structural Transitions in Clusters

Structural Transitions in Clusters

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

Surface-reconstruction-induced geometries of Si clusters

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