Article ID Journal Published Year Pages File Type
1505559 Solid State Sciences 2010 4 Pages PDF
Abstract

Density functional theory (DFT) calculations have been performed to investigate the electronic and structural properties of sulfur (S) terminated models of zigzag boron nitride (BN) nanotube. Four models including pristine, boron (B) tip terminated by S, nitrogen (N) tip terminated by S, and both of B and N tips terminated by S have been considered for optimizations and chemical shielding (CS) parameters calculations. The results indicate that the B–N bond lengths do not detect any changes due to the S-termination but the band gaps and dipole moments detect notable changes especially for the model of the N-tip terminated by the S atoms. The CS parameters also indicate that the atoms of the models are divided into layers with similar parameters in each layer. In the model of the B-tip terminated by the S atoms, the CS parameters indicate strong chemical bonding of N- and S-layers; however, only some attractions between the B- and S-layers of the model of the N-tip terminated by the S atoms have been detected. In the model of B and N tips terminated by the S atoms, the most significant changes among the models are detected.

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Physical Sciences and Engineering Materials Science Ceramics and Composites
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