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Boron and $MgB_2$ analogs of fullerenes and carbon nanotubes: A density functional theory study

Prasad, Dasari LVK and Jemmis, Eluvathingal D (2006) Boron and $MgB_2$ analogs of fullerenes and carbon nanotubes: A density functional theory study. In: Journal of Molecular Structure: THEOCHEM, 771 (1-3). pp. 111-115.

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The structural analogy between fullerene and fragments of elemental boron allotropes extends to the structure of $MgB_2$, the simplest bulk high $T_c(39 K)$ superconductor, and graphite. Electronic structure studies on equivalent structures in the boron regime relate the chemistry of carbon and boron. The fullerene and nanotube analogs, $B_{84}H_{50}, Mg_{36}B_{60}, Mg_{30}B_{60}, Mg_{32}B_{60}$ and (6,6) boron and $MgB_2$ nanotubes were studied using first principles DFT calculations. Structures with all Mg atoms outside the B60 cage are more stable than the structures with Mg atoms inside. The energy difference between MgB2 sheet and nanotubes is close to that between graphite and carbon nanotubes. The greek small letter alpha-boron allotrope is calculated to be about 2.4 eV lower in energy than the boron nanotube. Analysis of band structures indicates that boron and $MgB_2$ nanotubes are metallic.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Elsevier.
Keywords: Fullerenes;Nanotubes;Density functional theory
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Depositing User: Satish MV
Date Deposited: 28 May 2008
Last Modified: 19 Sep 2010 04:45
URI: http://eprints.iisc.ac.in/id/eprint/14070

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