A trend of the decreasing electrophilicity index was observed in the case of C 12 –B 6 N 6 and C 12 –Al 6 N 6 (except for the S 1 state) nanocages, while an increasing trend of electrophilicity index was observed in the case of B 6 N 6 –Al 6 N 6 (except for the S 2 state) nanocage.
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Exploring the adsorption ability with sensitivity and reactivity of C<sub>12</sub>-B<sub>6</sub>N<sub>6</sub>, C<sub>12</sub>-Al<sub>6</sub>N<sub>6</sub>, and B<sub>6</sub>N<sub>6</sub>-Al<sub>6</sub>N<sub>6</sub> heteronanocages towards the cisplatin drug: a DFT, AIM, and COSMO analysis.
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The sentences
In our investigation, a decreasing trend of hardness and increasing trend of electrophilicity index ( ω ) and global softness ( S ) are observed.