Research Journal of Cell Sciences
Decorated BN Nanocones as NLO-Active Nanocarriers of Nitro-sourea Anticancer Drug: A DFT Study
Abstract
Maryam Souri
Nonlinear optical (NLO) materials are rapidly gaining attention due to their broad potential for various technical applications. In this research a group of decorated Boron Nitride nanocones (BNNCs) have been introduced as potential NLO active drug carriers. DFT study of the electronic structure of BNNCs indicates that Zn- and Mg-decorated BNNCs can serve as nanocarriers for the anticancer agent Nitrosourea (NU). These structures undergo a significant alteration in their electronic properties when they bond with NU. This renders them highly suitable for therapeutic and diagnostic applications. TD-DFT analysis confirms the red shift in UV-Vis absorption peaks of BNNCs due to complex formation with NU. Moreover, results demonstrate the impact of band gaps on different linear and nonlinear optical properties of BNNCs.