Absorption Analysis of Ni -Modified Boron Nitride Nano cones

Doping nanocarriers with different elements, especially transition metals, significantly strengthens drug-carrier interactions. The BN nanomaterials have high chemical and structural stability, excellent mechanical properties, and desirable oxidation resistance. Having these characteristics, the BN family is a promising candidate to utilize in different technical applications. The electronegativity difference between boron and nitrogen atoms makes the B-N bond semi-ionic (in contrast with the non-ionic C-C bonds of nanocarbon). As a consequence, each boron or nitrogen atom in BN nanostructures could be considered as an active position for electrophilic or nucleophilic interaction. Due to their absorption capacity, Boron nitride nanocones have already been utilized as detectors and biosensors. Nontoxicity and biocompatibility make BN nanostructures considerable compounds for medical applications, especially as nanocarriers. The absorption spectra, and transitions responsible for them have been surveyed for considered nano cones, via time-dependent density functional theory (TD-DFT) computations. Some modified nanocones show absorption peaks in the UV region. In contrast, the maximum absorption of some other nano cones lies in the visible region. The absorption intensity of the perfect nano cone is more than that of the modified species. Transitions responsible for absorption in different nanocones have been surveyed. For each transition, different parameters, including its energy (ΔE), maximum absorption wavelength (λmax), and oscillator strength, f۰, have been indicated.

کلیدواژه ها:

Absorption spectrum ، Ni-Modification ، BN Nanocones ، TD-DFT