Armchair Boron Nitride nanotubes—heterocyclic molecules interactions: A computational description

Abstract

Ab-initio calculations using density functional theory (DFT) are used to investigate the non-covalent interactions between single wall armchair boron nitride nanotubes (BNNTs) with open ends and several heterocyclic molecules: thiophene (T; C 4 H 4 S), benzothiophene (BT; C 8 H 6 S) and dibenzothiophene (DBT; C 12 H 8 S). In the armchair model the nanotubes exhibit (n, n) chirality; here we consider n = 5. The exchange-correlation energies are treated according to the Hamprecht-Cohen-Tozer-Handy functional in the generalized gradient approximation (HCTH-GGA). A base function with double polarization is used. The geometry optimization of (5,5) BNNT-X; X = T, BT and DBT has been carried out using the minimum energy criterion in 5 different configurations of the molecules adsorbed on the nanotube. Our computer simulations have found that the preferential adsorption site of the molecule on the nanotube surface is the parallel configuration for BT and DBT, and at one nanotube end for the T fragment, with all cases having physical interactions. The polarity exhibits an increase which favors the possible dispersion, provided the electrons are polarized. The nanostructure functionalization increases the chemical reactivity which in turn enhances interactions between the molecule and the nanotube. The BNNT-dibenzothiophene work function reduction as compared with the pristine case yields the improvement of the field emission properties.

Influence of intermolecular interactions on the properties of carbon nanotubes

“…Numerous experimental and theoretical researches show that the physicochemical properties of these new materials are highly dependent on their specific interactions [30][31][32][33][34][35]. Intermolecular interactions can significantly modify the properties of the investigated hybrid systems, which in turn have potential importance in a wide range of electronic and chemical applications.…”

Long range corrected-wPBE based analysis of the H2O adsorption on magnetic BC3nanosheets

“…Previous studies in our group have demonstrated that this approach is an appropriate level of theory for an accurate description of the structural and electronic properties of low dimensional structures of nitrides. 16,17 Orbital basis sets of DNP quality (double polarization with one p orbital for the hydrogen and one d orbital for the B, C, and O atoms) 18 were used. Such basis sets are contained in the quantum chemistry soware DMol 3 .…”

Boron Nitride Nanotube-Based Contact Electrification-Assisted Piezoelectric Nanogenerator as a Kinematic Sensor for Detecting the Flexion–Extension Motion of a Robot Finger

“…More detailed illustrations of the energy band diagram are displayed in Figure b (without strain) and Figure c (with transverse compression). In Figure b, the work functions of Cu ( qΦ m ) at the top electrode and the n-type piezoelectric BNNT ( qΦ s ) are 4.65 and 2.3 eV, respectively. , Further, 2.95 eV of Schottky barrier ( qΦ B ) between Cu and BNNT was attained by calculating the electron affinity ( qχ , 1.7 eV) of boron nitride and the bandgap ( E g , 5.5 eV) of BNNT. , When the transverse strain ( d 31 ) was applied to the BNNT layer, the energy band was tilted from the contact part between Cu and BNNT to the opposite part in the BNNT layer because of the polarization charges from the piezoelectric effect (see Figure c). As a result, positive charges were induced to the contact electrode from the increased internal potential.…”