Journal ArticleDOI
Structure and stability of C24 and B12N12 isomers
Frank Jensen,Hans Toftlund +1 more
TLDR
In this paper, the structure and stability of four possible isomers of C 24 and B 12 N 12 have been investigated by means of ab initio calculations at the MP2/DZP level.About:
This article is published in Chemical Physics Letters.The article was published on 1993-01-01. It has received 241 citations till now. The article focuses on the topics: Fullerene & Ab initio quantum chemistry methods.read more
Citations
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Curved pi-conjugation, aromaticity, and the related chemistry of small fullerenes (< C60) and single-walled carbon nanotubes.
Xin Lu,Zhongfang Chen +1 more
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Octahedral boron nitride fullerenes formed by electron beam irradiation
TL;DR: In this article, the formation of fullerenes with a reduced number of layers (typically ≤3) in boron nitride (BN) which was subjected to in situ electron irradiation at 20 and 490°C in a high resolution 300 kV transmission electron microscope (HRTEM).
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Nanoparticles of Layered Compounds with Hollow Cage Structures (Inorganic Fullerene-Like Structures)†
TL;DR: In this article, it was shown that nanoparticles of inorganic compounds with a layered structure are unstable against bending and form hollow closed clusters, designated inorganic fullerene-like structures (IF).
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Formation and atomic structure of B12N12 nanocage clusters studied by mass spectrometry and cluster calculation
TL;DR: In this paper, the isolated tetragonal rule was optimized by molecular orbital calculations to obtain a bandgap energy of 5.1 eV, which is a little smaller than that of B36N36 cluster.
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Inorganic nanotubes: One contribution of 12 to a Theme 'Nanotechnology of carbon and related materials'
Reshef Tenne,C. N. R. Rao +1 more
TL;DR: In this article, the properties of inorganic nanotubes, including mechanical, electronic and optical properties, are described in brief, and some potential applications of the nanoteutubes in tribology, protection against impact, catalysts, batteries, etc.
References
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Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First‐Row Atoms
TL;DR: In this paper, the effects of contraction on the energies and one-electron properties of the water and nitrogen molecules were investigated, and the authors obtained principles which can be used to predict optimal contraction schemes for other systems without the necessity of such exhaustive calculations.
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Gaussian‐Type Functions for Polyatomic Systems. II
Sigeru Huzinaga,Catalina Arnau +1 more
TL;DR: In this article, the use of a linear combination of Gaussian type orbitals (CGTO) instead of an individual Gaussian-type orbital (GTO) as a unit of basis functions for large-scale molecular calculations is discussed.
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The stability of the fullerenes C n , with n = 24, 28, 32, 36, 50, 60 and 70
TL;DR: In this paper, a set of simple, empirical chemical and geodesic rules which relate the stability of carbon cages mainly to the disposition of pentagonal rings or various directly fused pentagonal ring configurations are presented.
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Pentagons, heptagons and negative curvature in graphite microtubule growth
TL;DR: In this article, the authors present images from transmission electron microscopy of a further kind of growth morphology, in which cone-like growth is transformed into cylindrical growth by the incorporation of a defect that induces negative curvature.
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