Magnetism of Finite Systems: From Clusters to Crystals

Jena, P.

doi:10.1007/978-94-017-2645-0_96

Cited by 14 publications

(16 citation statements)

References 16 publications

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“…Silica is an important material in many technological and scientific areas . In the past decades, considerable progress has been made in growing one-dimensional (1D) nanomaterials of silica, including nanowires − and nanotubes, − because of their potential applications in electronics, optics, and nanodevices.…”

Section: Introductionmentioning

confidence: 99%

Structural Model of Silica Nanowire Assembled from a Highly Stable (SiO₂)₈ Unit

Zhang

2005

J. Phys. Chem. B

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The ground-state structures of silica clusters (SiO2)n for n = 1-8 were studied by performing calculations at the B3LYP/6-311+G(d) level of density functional theory. The results indicate that the growth mode of a silica nanowire based on small silica clusters may change at different wire lengths. A linear chain might be assembled from the smallest clusters of rhombic two-membered ring (2MR) with n < or = 5, while the growth motif changes at n = 6 into a more compact form composed of three-membered-rings (3MRs). The 3MR-containing structures become energetically favorable configurations for even longer silica clusters. In particular, the closed molecular ring consisting of 3MRs at n = 8 (i.e., (SiO2)8) with a high symmetry shows extreme energetic stability and relatively high chemical reactivity and thus is considered to be an important building block to assemble into silica nanowires. The relative stability of so-assembled silica nanowires were evaluated and compared with the models of silica nanowires in the literature.

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Section: Introductionmentioning

confidence: 99%

Structural Model of Silica Nanowire Assembled from a Highly Stable (SiO₂)₈ Unit

Zhang

2005

J. Phys. Chem. B

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“…Recent progress in cluster science has extended the focus of interest from the study of free clusters [1] to supported nanostructures, composite clusters, and cluster-assembled materials [2]. Each of these areas hold promises to technologically important applications, as well as contain major new challenges to theoretical understanding of the underlying physics.…”

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confidence: 99%

Metallic clusters on an ionic surface

Häkkinen¹,

Manninen²

1996

Europhys. Lett.

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A total-energy method based on ab initio pseudopotentials and Kohn-Sham formulation of the density functional theory is used to study the geometry and the electronic structure of small sodium clusters up to Na8 deposited on an ionic NaCl(001) surface. The surface induces very small changes to the structure of the adsorbed cluster as compared to the free cluster, due to the large gap which separates the single-electron states associated with the cluster from those belonging to the substrate. The binding energy of the cluster to the surface has local maxima for Na2 and Na6. The characteristics of the surface diffusion of a single sodium adatom are predicted.

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“…The physics of small clusters composed of a few to some hundred atoms represents an intriguing field of science. The physical and chemical properties of such clusters differ not only considerably from the properties of isolated atoms and bulk materials [1][2][3][4] but can also vary considerably with the number of constituent atoms. [5][6][7][8] The addition/removal of a single atom 5 or a single electron 9 may for instance lead to different ground state geometries.…”

Section: Introductionmentioning

confidence: 99%