Abstract
The nature of intermolecular interactions between BN nanocones (BNNCs) and temozolomide (TMZ) drug has been described by using Wiberg bond index (WBI) and natural bond orbital (NBO) analyses. The adsorption energy of TMZ on the Si and Ge-decorated BNNCs were calculated to be about − 17.64 and − 16.47 kcal mol−1, respectively. Also, after TMZ adsorption, the band gap energy (Eg) value of Si (Ge)-decorated BNNCs has reduced significantly by about 51.41% (50.99%), increasing the electrical conductivity, while the Eg value of pristine BNNCs was slightly reduced after TMZ adsorption. It indicates that the Si (Ge)-decorated BNNCs compared to pristine state could be more appropriate candidate for TMZ detection and may be used in the electronic sensors. Furthermore, the work function of Si (Ge)-decorated BNNCs is influenced by the TMZ adsorption, and the work function of decorated and pristine BNNCs is reduced by about 32.42% and 4.15%, respectively. The nature of interactions between TMZ and BNNCs is noncovalent based on the WBI and NBO results.
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