Journal ArticleDOI
Icosahedral symmetry in clusters
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TLDR
In this paper, it is shown that the electronic structure plays an important role in the atomic structure and related properties of other magic clusters, such as rare gases, metals, covalently bonded systems and water.About:
This article is published in Progress in Crystal Growth and Characterization of Materials.The article was published on 1997-01-01. It has received 17 citations till now. The article focuses on the topics: Icosahedral symmetry & Interatomic potential.read more
Citations
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Endohedrally Doped Cage Clusters
TL;DR: This comprehensive review presents results of many such developments in this fast-growing field including endohedrally doped Al, Ga, and In clusters, and performs ab initio calculations to present updated results of the most stable atomic structures and fundamental electronic properties of the endohedral doped cage clusters.
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Extension of the Lennard-Jones potential: Theoretical investigations into rare-gas clusters and crystal lattices of He, Ne, Ar, and Kr using many-body interaction expansions
TL;DR: In this article, the authors extend the Lennard-Jones potential to obtain analytical expressions for the lattice parameters, cohesive energy, and bulk modulus using the solid state parameters of cubic lattices and hcp.
Journal ArticleDOI
Structures, stabilities and magnetic properties of small Co clusters
TL;DR: In this article, the lowest energy geometric structures and their corresponding magnetic moments of CoN (N = 2 − 13 ) clusters have been studied using first-principles method based on the density functional theory.
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Structures, binding energies and magnetic moments of small iron clusters: A study based on all-electron DFT
TL;DR: The structures, binding energies, and magnetic moments of Fe N (N = 2 − 13, 15, 19 ) clusters have been obtained by all-electron density functional theory.
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Ground state, growth, and electronic properties of small lanthanum clusters.
Dong-Bo Zhang,Jiang Shen +1 more
TL;DR: The DMol cluster method based on density-functional theory has been employed to study the structural stability and electronic structure of La(n) (n=2-14) clusters and the results show strong odd-even alternation and that 7- and 13-atom clusters are magic.
References
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Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
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C 60 : Buckminsterfullerene
Harold W. Kroto,Harold W. Kroto,James R. Heath,Sean C. O'Brien,Robert F. Curl,Richard E. Smalley +5 more
TL;DR: In this article, the authors proposed a truncated icosahedron, a polygon with 60 vertices and 32 faces, 12 of which are pentagonal and 20 hexagonal.
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Unified Approach for Molecular Dynamics and Density-Functional Theory
Roberto Car,Michele Parrinello +1 more
TL;DR: In this article, a unified scheme combining molecular dynamics and density-functional theory is presented, which makes possible the simulation of both covalently bonded and metallic systems and permits the application of density functional theory to much larger systems than previously feasible.
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Solid C60: a new form of carbon
TL;DR: In this article, a new form of pure, solid carbon has been synthesized consisting of a somewhat disordered hexagonal close packing of soccer-ball-shaped C60 molecules.
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Metallic Phase with Long-Range Orientational Order and No Translational Symmetry
TL;DR: In this article, a metallic solid with long-range orientational order, but with icosahedral point group symmetry, which is inconsistent with lattice translations, was observed and its diffraction spots are as sharp as those of crystals but cannot be indexed to any Bravais lattice.