First principles calculations of a H2 molecule inside boron-nitrogen nanotubes. (January 2017)

• Record Type: Journal Article
• Authors: Belmiloud, Yamina; Djitli, Wassila; Abdeldjebar, Hasnia; Abdelatif, Mohamed Lamine; Tangour, Bahoueddine; Brahimi, Meziane
• Is Part Of: Superlattices and microstructures. Volume 101(2017)
• Page Start: 547
• Page End: 558
• Publication Date: 2017-01
• Subjects: Boron-nitrogen nanotube -- Carbon nanotube -- DFT/CAMB3LYP -- van der Waals radius -- Encapsulation energy; Superlattices as materials -- Periodicals; Microstructure -- Periodicals; Semiconductors -- Periodicals; Superréseaux -- Périodiques; Microstructure (Physique) -- Périodiques; Semiconducteurs -- Périodiques; 621.38152
• DOI: 10.1016/j.spmi.2016.10.081
• Languages: English
• ISSNs: 0749-6036

Abstract

Abstract: DFT/B3LYP and CAM-B3LYP/6-311G(d, p) calculations have been performed to study a H2 molecule inside boron-nitrogen nanotubes (BNNT) (2, 2), (3, 3), (4, 4) and (5, 5). H2 is introduced perpendicular and parallel to the axis of nanotubes. The main difference relatively to CNTs is the disappearance of the HH bond activation zone in the BNNTs because of the absence of interactions between the π electrons and hydrogen. The most important phenomenon is the shortening of the HH bond by the interaction of the hydrogen with the repulsive zone of the van der Waals potential of the BNNT walls. This led to the appearance of a dipole moment in the inclusion complex H2 @BNNT. The most important consequence of the existence of this dipole moment is that the IR activation of the HH vibration becomes intense. This vibration frequency may be used for detecting or assaying the H2 contained in the nanotubes or to deduce BNNT's diameter. In this work we have examined also the consequence of the BNNT flattening on bandgap, our results show that flattening causes the reduction of a BNNT bandgap. Graphical abstract: H2 molecule inside boron-nitrogen nanotubes (BNNT) (2, 2), (3, 3), (4, 4) and (5, 5) have been investigated using Density Functional Theory. H2 is introduced perpendicular and parallel to the axis of nanotubes. The most important phenomenon observed are shortening of the HH bond, disappearance of the HH bond activation zone, appearance of a dipole moment in the inclusion complex H2 @(n, n) and IR activation of the HH stretching vibration that is nanotube diameter dependent. Highlights: H2 molecule inside boron-nitrogen nanotubes (BNNT) (2, 2), (3, 3), (4, 4) and (5, 5) have been investigated using DFT. H2 is introduced perpendicular and parallel to the axis of nanotubes. Several important phenomenon was observed.