QTAIM investigations of decorated graphyne and boron nitride for Li detection
The interactions between thirteen Li atoms and graphyne (GY) and boron nitride (BN-yne) were investigated by the density functional theory (DFT). The electronic and structural properties of the interactions between the hollow sites of GY and BN-yne with Li atoms were unveiled within the quantum theo...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Serbian Chemical Society
2017-01-01
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| Series: | Journal of the Serbian Chemical Society |
| Subjects: | |
| Online Access: | http://www.doiserbia.nb.rs/img/doi/0352-5139/2017/0352-51391700012D.pdf |