Effects of influence of carbon ring-doping on NMR parameters of boron phosphide nanotubes: A DFT study
The electronic structure of boron phosphide nanotubes (BPNTs) and influence of carbon ring doping (C-doping) in the horizontal region (model A) and vertical region (model B) of BPNTs is studied by density functional theory (DFT). At first, each form was optimized at B3LYP level of theory using 6-31G...
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| Format: | Article |
| Language: | English |
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Elsevier
2015-03-01
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| Series: | Arabian Journal of Chemistry |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S1878535211000487 |