Unraveling the electronic influence and nature of covalent bonding of aryl and alkyl radicals on the B12N12 nanocage cluster

Abstract

Carbon nanocage structures such as fullerene, nanotubes, nanocapsules, nanopolyhedra, cones, cubes, and onions have been reported since the discovery of C60, and they offer tremendous promise for investigating materials of low dimensions in an isolated environment. Boron Nitride (BN) nanomaterials such a: nanotubes, nanocapsules, nanoparticles, and clusters have been described in several studies and are predicted to be useful as electronic devices, high heat-resistance semiconductors, nanocables, insulator lubricants, and gas storage materials. The interaction, and electronic of octahedral B12N12 nanocage cluster covalently modified from the attachment of alkyl and aryl radicals were analyzed using Density Functional Theory calculations. The work discusses for the first time to our knowledge the complete investigation of the impact of the grafted aryl and alkyl groups on the electronic, bang gap, and density of states on the B12N12. Furthermore, this is the first complete description of these radicals attaching to a surface of B12N12 nanocage cluster.

Adsorption of Methylene Blue Dye and Analysis of Two Clays: A Study of Kinetics, Thermodynamics, and Modeling with DFT, MD, and MC Simulations

“…To quantitatively determine the adsorption energy ( E ads ), we can employ the following equation: ,− E ads = E total − ( E clay + E MB + E water ) where E ads represents the adsorption energy, E total is the total energy of the system, E clay signifies the energy of the clay surface, E MB denotes the energy of the MB molecule, and E water represents the energy of the surrounding water molecules. By solving this equation, we are equipped with a precise measure of the adsorption energy, which is instrumental in unraveling the intricate dynamics of the adsorption process. ,,, …”

“…By solving this equation, we are equipped with a precise measure of the adsorption energy, which is instrumental in unraveling the intricate dynamics of the adsorption process. 52,64,69,70 The approach we employed, known as Monte Carlo (MC), to evaluate the intricacies of molecular interactions, entails the generation of a multitude of combinations involving species relevant to the simulation, such as molecules and ions. These combinations are generated randomly, allowing for a thorough exploration of a wide array of configurations, as elaborated in refs 60,66,71,72.…”

Decoding Chemical Bonds: Assessment of the Basis Set Effect on Overlap Electron Density Descriptors and Topological Properties in Comparison to QTAIM

“…The trends in the chemical bond descriptors reported here are in line with the literature and are chemically meaningful. QTAIM is widely adopted to yield information about features of chemical bonding using a simple post-SCF treatment ,,− with low computational cost. On the other hand, OP descriptors have been utilized ,− mainly for studying different systems (diatomics, solids, and lanthanide-based compounds) and were recently extended to a proper treatment of molecular systems using LMOs. ,, While QTAIM basis set dependency is a recurring subject in the literature, − ,− the dependence of OP chemical bond descriptors on the basis functions has not been reported yet.…”

“…Quantum chemical bonding descriptors provide a valuable tool for understanding the electronic structure and interatomic interactions in different molecular systems. − Chemical bond analysis can support both experimental and computational results, providing insights into the effect of the chemical environment on atomic interactions. Among the various chemical bond models available, the quantum theory of atoms in molecules (QTAIM), energy decomposition analysis (EDA), − electron localized function (ELF), and natural bond orbitals (NBOs) are widely used.…”

“…QTAIM has been the most commonly applied because the topology parameters can be calculated via a simple post-SCF treatment that does not require many computational resources. In addition, this model has been applied with a variety of quantum chemical methodologies, such as density functional theory (DFT) ,,,, and complete active space (CAS) , level of theory. Recently, Long and collaborators studied the nature of the Am–N bonding in (Cp′ 3 Am) 2 (μ-4,4′-bpy) and pointed out that Am–N bonds have an unexpected ionic character that differs from the covalent nature widely observed in Ln–Cp compounds.…”