Journal ArticleDOI
Metallic coverings of calcium on C60
Xingao Gong,Vijay Kumar +1 more
TLDR
In this article, the electronic structure and stability of calcium coverings on C 60 using a linear combination of atomic orbitals and the local density functional approximation was analyzed. But the results of the analysis were limited.About:
This article is published in Chemical Physics Letters.The article was published on 2001-02-09. It has received 12 citations till now. The article focuses on the topics: Linear combination of atomic orbitals & Calcium.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.
Journal ArticleDOI
Theoretical Study of Hydrogen Storage in Ca-Coated Fullerenes.
TL;DR: First principles calculations based on gradient corrected density functional theory and molecular dynamics simulations of Ca decorated fullerene yield some novel results that are ideal for Ca coated C60 to operate as a hydrogen storage material at near ambient temperatures with fast kinetics.
Journal Article
Theoretical study of hydrogen storage in Ca-coated fullerenes
TL;DR: In this paper, first principles calculations based on gradient corrected density functional theory and molecular dynamics simulations of Ca decorated fullerene yield some novel results: (1) C60-Ca32 decorated with 32 Ca atoms on each of its 20 hexagonal and 12 pentagonal faces is extremely stable.
Journal ArticleDOI
M@Si16, M = Ti, Zr, Hf: π conjugation, ionization potentials and electron affinities
TL;DR: In this article, the bonding nature in the fullerene and Frank-Kasper polyhedral isomers has been studied using ab initio calculations based on the G aussian 98 program as well as a ultrasoft pseudopotential plane wave method.
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Alchemy at the nanoscale: Magic heteroatom clusters and assemblies
Vijay Kumar,Vijay Kumar +1 more
TL;DR: In this article, a review of recent progress where encapsulation of an atom A or a group of atoms G or exohedral atom(s) have been used to stabilize cage-like nanoclusters/fullerenes of material B is presented.
References
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Journal ArticleDOI
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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Discrete Variational Method for the Energy-Band Problem with General Crystal Potentials
TL;DR: In this paper, a variational method for efficiently calculating energy bands and charge densities in solids is presented; the method can be viewed as a weighted local energy procedure or alternately as a numerical integration scheme.
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Ti8C12+-Metallo-Carbohedrenes: A New Class of Molecular Clusters?
TL;DR: Based on the model, it is expected that neutral Ti8C12 would be a stable metallo-carbodododecahedral molecule and may comprise one member of a new class of molecules, namely meetallo-carbohedrenes.
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Confirmation by X-ray diffraction of the endohedral nature of the metallofullerene Y@C82
Masaki Takata,Buntaro Umeda,Eiji Nishibori,Makoto Sakata,Yahachi Saitot,Makoto Ohno,Hisanori Shinohara +6 more
TL;DR: In this article, the results of a synchrotron X-ray powder diffraction study of Y@C82 were reported, which confirmed that the yttrium atom is located within the carbon cage.
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Valence and core photoelectron spectroscopy of C60, buckminsterfullerene
TL;DR: In this article, the MgKα X-ray and He(I)/He(II) ultraviolet (UPS) photoelectron spectra of several thin films of C 60 (one to three monolayers) prepared by vapor deposition on gold are reported.