Theoretical study of adsorption of CO gas on pristine and AsGa-doped (4, 4) armchair models of BPNTs
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چکیده
منابع مشابه
The DFT Study of Oxygen Adsorption on Pristine and As-Doped of the (4, 4) Armchair Models BNNTs
In this work, the effects of As-doped on the adsorption of oxygen gas on the outer and inner surface ofboron nitride nanotube (BNNTs) is investigated. The structural parameters, quantum properties involving:bond length, bond angle, HOMO-LUMO orbital, gapenergy, electron affinity, electronegativity, chemicalpotential, global hardness, global softness and NMR parameters of BNNTs are calculated at...
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Abstract The structural and electrostatic properties of the single-walled two representative (8, 0) zigzag and (4, 4) armchair models of pristine and GaAs-doped on boron phosphide nanotubes (BPNTs) was investigated by calculating the nuclear magnetic resonance tensors and with performing the density function theory. The geometrical structures of all representative pristine and GaAs-doped mode...
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ژورنال
عنوان ژورنال: Computational Condensed Matter
سال: 2015
ISSN: 2352-2143
DOI: 10.1016/j.cocom.2015.01.001