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Title: Fluorine and chlorine gas storage by confinement inside boron nitrogen nanotubes
Authors: Assas, Yasmine Fatima Zohra
Belmiloud, Yamina
Abdelatif, Mohammed Lamine
Abtouche, Soraya
Brahimi, Meziane
Tangour, Bahoueddine
Keywords: Boron nitrogen nanotubes;Storage of F2;Storage of Cl2;van der Waals interactions;DFT
Issue Date: Sep-2021
Publisher: NIScPR-CSIR, India
Abstract: DFT calculations using the WB97XD and CAM-B3LYP functional and the basis set 6-31G(d,p) have been performed to study the interaction between the X2(X=F or Cl) molecule and boron nitrogen nanotubes (BNNTs). Each molecule is confined within BNNTs with different dimensions in either parallel or perpendicular positions along the nanotube axis. The interaction between X2 molecule and BNNT nanotube differed according to the extension of the confinement space and the molecular orientation. Unlike Cl2, F2 forms a very stable complex with (4,4) and (5,5) BNNTs. The van der Waals interactions of the X2 molecule with the BNNT leads to charge transfer and a change in the charge distribution in the X2 molecule, producing a new detectable infrared signal of the X-X bond stretch which is dependent on nanotube diameter.
Page(s): 1192-1200
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.60A(09) [September 2021]

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