Theoretical Study on the Nonlinear Optical Property of Boron Nitride Nanoclusters Functionalized by Electron Donating and Electron Accepting Groups

Abstract

The influence of donor−acceptor (D−A) groups on the nonlinear optical (NLO) property of B 12 N 12 functionalized nanocluster has been investigated by density functional theory. We study the effect of bonding of three electron acceptor ligands (CN, COOH, and NO 2 ) and three donor ligands (NH 2 , N(CH 3 ) 2 , and PhNH 2 ) positioned at opposite ends of B 12 N 12 nanocluster in the gas phase. The result reveals that the complexation of D−A groups on the B 12 N 12 nanocluster is energetically favorable and significantly narrowed the HOMO−LUMO gaps. The functionalization of D−A groups lead to an extremely large first hyperpolarizability value. Our survey reports the strongest NLO responses found in PhNH 2 −B 12 N 12 −PhCN cluster (1882.47 × 10 −30 esu), whereas centrosymmetric B 12 N 12 cluster yields a zero hyperpolarizability value. Designed systems are analyzed through the HOMO−LUMO gap, frontier molecular orbital, hyperpolarizability, Δr index, transition dipole moment density, density of states (DOS), and molecular electrostatic potential. The obtained results are well correlated with the computed absorption spectra of the molecule. The results demonstrate that phenyl ring incorporated D−A groups amplify the NLO response to a larger extent. The significant first hyperpolarizability arises due to charge transfer from the donor to the acceptor moiety. As a whole, this theoretical work provides a direction to researchers that the right choice of substitution can considerably impact the nonlinear optical property of BN nanoclusters.

Density Functional Theory Study of Cu-Modified B12N12 Nanocage as a Chemical Sensor for Carbon Monoxide Gas

“…The optimized structure of a pure B 12 N 12 and Cu-modified (CuB 11 N 12 , B 12 N 11 Cu, Cu@b 66 , Cu@b 64 , and Cu@B 12 N 12 ) nanocages are h i b i t e d .presented in Figure1. For pristine B 12 N 12 (Figure1a), the B− N bond lengths between two hexagonal rings (b 66 = 1.449 Å) and between a hexagonal and a tetragonal ring (b 64 = 1.494 Å) are consistent with previous theoretical research 17,51,52. Figures1b and 1cshow the two copper-doped structures CuB 11 N 12 and B 12 N 11 Cu, respectively.…”

Prediction and Understanding: Quantum Chemical Framework of Transition Metals Enclosed in a B12N12 Inorganic Nanocluster for Adsorption and Removal of DDT from the Environment

“…A narrow band gap offers high charge shifting, which supports electric level tuning, and this phenomenon is used to enhance and prolong the sensing ability of a designed system for a suggested analyte. Other than this, the levels of both MOs are used to decide the natural stability and electric reactivity of the designed electric system. − DFT-based computed fermi levels, HOMO and LUMO energy levels, and energy band gap are enlisted in Table . Analysis of the HOMOs–LUMOs is an important aspect to figure out the charge density.…”

Theoretical Study of the Structural, Optoelectronic, and Reactivity Properties of N-[5′-Methyl-3′-Isoxasolyl]-N-[(E)-1-(-2-)]Methylidene] Amine and Some of Its Fe2+, Co2+, Ni2+, Cu2+, and Zn2+ Complexes for OLED and OFET Applications

“…Bader's theory is remarkable and reliable for the description of intermolecular contacts of atoms in molecules, as it is based on the electron density (ρ (r)) and its Laplacian (∇ 2 ρ (r) > 0) [44,45]. Moreover, in the realm of QTAIM, the determination of the strength and character of a chemical interaction is based on the properties of the bond at the BCP [46][47][48].…”