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<p><strong>Fluorine and chlorine gas </strong><strong>storage by confinement inside </strong><strong>Boron Nitrogen Nanotubes.</strong></p>

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Title Statement <p><strong>Fluorine and chlorine gas </strong><strong>storage by confinement inside </strong><strong>Boron Nitrogen Nanotubes.</strong></p>
 
Added Entry - Uncontrolled Name ASSAS, Yasmine Fatima Zohra ; Laboratoire de Physico-Chimie Théorique et de Chimie Informatique(LPCTCI) Faculté de Chimie. USTHB. BP32 El alia 16111. Alger. Algérie.
BELMILOUD, Yamina ; Laboratoire de Physico-Chimie Théorique et de Chimie Informatique(LPCTCI) Faculté de Chimie. USTHB. BP32 El alia 16111. Alger. Algérie.
ABDELATIF, Mohammed Lamine ; Laboratoire de Physico-Chimie Théorique et de Chimie Informatique(LPCTCI) Faculté de Chimie. USTHB. BP32 El alia 16111. Alger. Algérie.
Abtouche, Soraya ; Laboratoire de Physico-Chimie Théorique et de Chimie Informatique(LPCTCI) Faculté de Chimie. USTHB. BP32 El alia 16111. Alger. Algérie.
BRAHIMI, Meziane ; Laboratoire de Physico-Chimie Théorique et de Chimie Informatique(LPCTCI) Faculté de Chimie. USTHB. BP32 El alia 16111. Alger. Algérie.
TANGOUR, Bahoueddine ; Research Unity on Modeling in Fundamental Sciences and Didactics, Team of Theoretical Chemistry and Reactivity, University de Tunis El Manar, Tunis, Tunisia
Laboratoire de Physico-Chimie Théorique et de Chimie Informatique
 
Uncontrolled Index Term theoretical & quantum chemistry
Boron nitrogen nanotubes BNNTs; Storage of F2;Storage of Cl2; van der Waals interactions and DFT.
 
Summary, etc. <p>DFT calculations using the WB97XD and CAM-B3LYP functional and the basis set 6-31G(d,p) were performed to study the interaction between the X<sub>2</sub>(X=F or Cl) molecule and boron nitrogen nanotubes (BNNTs). Each molecule was confined within BNNTs with different dimensions in either parallel or perpendicular positions along the nanotube axis. The interaction between X<sub>2</sub> molecule and the BNNT nanotube differed according to the extension of the confinement space and the molecular orientation. Unlike Cl<sub>2</sub>, F<sub>2</sub> forms a very stable complex with the (4,4) and (5,5) BNNTs. The van der Waals interactions of the X<sub>2 </sub>molecule with the BNNT leads to charge transfer and a change in the charge distribution in the X<sub>2 </sub>molecule, producing a new detectable infrared signal of the X-X bond stretch that is nanotube’s diameter dependent.</p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2021-09-22 11:53:15
 
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http://op.niscair.res.in/index.php/IJCA/article/view/47242
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 60, ##issue.no## 9 (2021): INDIAN JOURNAL OF CHEMISTRY- SECTION A
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCA/article/download/47242/465553677
 
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