Density Functional Theory Study on the Encapsulation of a Polymeric Nitrogen N8 Chain inside Boron Nitride Nanotube

DOI

10.2991/mmeceb-15.2016.174How to use a DOI?

Keywords

Polymetric Nitrogen; Boron Nitride Nanotube; Encapsulation; High Energy Density Materials

Abstract

A new nanoscale hybrid material, where a nitrogen chain N8 is encapsulated inside a boron nitride nanotube, is studied by density Functional theory (DFT). The structure, NBO charges, binding energy and electronic property are calculated at the B3LYP-D3/6-31G(d) level of theory. It is found that the N8 chain could be stable in the boron nitride nanotube confinement. This work could provide a new sight into synthesizing the nitrogen-based high-energy density materials.

Copyright

© 2016, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - XiuLi Feng
PY  - 2015/12
DA  - 2015/12
TI  - Density Functional Theory Study on the Encapsulation of a Polymeric Nitrogen N8 Chain inside Boron Nitride Nanotube
BT  - Proceedings of the 2015 2nd International Conference on Machinery, Materials Engineering, Chemical Engineering and Biotechnology
PB  - Atlantis Press
SP  - 869
EP  - 873
SN  - 2352-5401
UR  - https://doi.org/10.2991/mmeceb-15.2016.174
DO  - 10.2991/mmeceb-15.2016.174
ID  - Feng2015/12
ER  -