Ni-Modified Boron Nitride Nanocones: Global Reactivity Descriptors

Drug-carrier interactions are greatly enhanced by doping nanocarriers with various elements, particularly transition metals. The mechanical characteristics of the BN nanomaterials are outstanding, they are resistant to oxidation, and they have a high level of chemical and structural stability. The BN family is a viable option for usage in a variety of technological applications because of its unique properties. Due to the electronegativity differential between boron and nitrogen atoms, the B-N bond is semi-ionic (as opposed to the non-ionic C-C bonds of nanocarbon). As a result, each boron or nitrogen atom in BN nanostructures can be thought of as a potential site for electrophilic or nucleophilic interaction. Due to their absorption capabilities, boron nitride nanocones have previously been used as biosensors and detectors. Because of their nontoxicity and biocompatibility, BN nanostructures are noteworthy substances for medical applications, particularly as nanocarriers. The energy of HOMO and LUMO and the difference between them (Eg) have been computed for a series of Ni-Modified Boron Nitride Nanocones. Global reactivity descriptors like chemical hardness (h), ionization potential (IP), global softness (s), Fermi energy level (EFL), and electron affinity (EA) are computed using band gap. Results show that any modification decreases Eg and increases the reactivity of the nanostructure. In other words, decorating and doping with Ni might lead to better interaction of nanocone with the drug.

کلیدواژه ها:

Ni-Modified Boron Nitride Nanocones ، Global Reactivity Descriptors