Record Details

Fluorine and chlorine gas storage by confinement inside boron nitrogen nanotubes

NOPR - NISCAIR Online Periodicals Repository

View Archive Info
 
 
Field Value
 
Title Fluorine and chlorine gas storage by confinement inside boron nitrogen nanotubes
 
Creator Assas, Yasmine Fatima Zohra
Belmiloud, Yamina
Abdelatif, Mohammed Lamine
Abtouche, Soraya
Brahimi, Meziane
Tangour, Bahoueddine
 
Subject Boron nitrogen nanotubes
Storage of F2
Storage of Cl2
van der Waals interactions
DFT
 
Description 1192-1200
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.
 
Date 2021-09-17T06:26:07Z
2021-09-17T06:26:07Z
2021-09
 
Type Article
 
Identifier 0975-0975(Online); 0376-4710(Print)
http://nopr.niscair.res.in/handle/123456789/58107
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJC-A Vol.60A(09) [September 2021]