2023
DOI: 10.1038/s41598-023-28055-8
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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 lub… Show more

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Cited by 11 publications
(8 citation statements)
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“…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. ,,, …”
Section: Results and Discussionmentioning
confidence: 99%
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“…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. ,,, …”
Section: Results and Discussionmentioning
confidence: 99%
“…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.…”
Section: Molecular Dynamics and Monte Carlo Simulationsmentioning
confidence: 99%
“…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.…”
Section: Resultsmentioning
confidence: 99%
“…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.…”
Section: Introductionmentioning
confidence: 99%
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