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Towards investigation on the application of metallofullerene in the removal of mustard gas, a fullerene C20 has been considered for substitutional doping by three of transition metals (Ti, Fe, and Ni). The resulted metallofullerenes (C19Ti, C19Fe, and C19Ni) were considered for the interaction of mustard gas in its surface by using DFT calculations in B3LYP-D3/631G (d,p) level of theory. We used NBO...
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