This article is cited in 13 papers

Semiconductors

Structural, elastic, and electronic properties of icosahedral boron subcarbides (B$_{12}$C$_3$, B$_{13}$C$_2$), subnitride B$_{12}$N$_2$, and suboxide B$_{12}$O$_2$ from data of SCC–DFTB calculations

A. N. Enyashin, A. L. Ivanovskii<sup>a

a</sup> Institute of Solid State Chemistry, Urals Branch of the Russian Academy of Sciences, Ekaterinburg

Abstract: The structural, elastic, and electronic properties of a series of icosahedral phases, such as boron subcarbides B$_{12}$C$_3$ and B$_{13}$C$_2$, subnitride B$_{12}$N$_2$, and suboxide B$_{12}$O$_2$, have been studied in the framework of the SCC–DFTB method. It has been found that the B$_{12}$C$_2$ and B$_{13}$C$_2$ phases manifest metal-like properties, while B$_{12}$C$_3$ and B$_{12}$O$_2$ are semiconductors. The estimates have shown that the insertion of 2$p$ atoms (C, N, or O) into intericosahedral pores of elemental boron can cause both a decrease in its elastic modulus (an increase in the compressibility of B$_{12}$N$_2$) and a sharp increase in the modulus B (in subcarbides B$_{12}$C$_3$ and B$_{12}$BCC). On the other hand, the insertion of 2$p$ atoms into $\alpha$-B$_{12}$ will favor an increase in its hardness (suboxide B$_{12}$O$_2$ will have a maximum hardness).

Received: 20.01.2011

 English version: Physics of the Solid State, 2011, 53:8, 1569–1574

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