Detection of nitrobenzene using transition metal doped C24: A DFT study

First principles calculations have been used to verify the ability for sensing nitrobenzene by the host systems, pristine C-24 and transition metal (TM) doped C-24, viz., C-24+TM (TM = Sc, Cr and Mn). All the TM doped host systems are energetically stable which is confirmed from their negative values of binding energy. To get a clear view of the participation of the orbitals of different atoms of the host and how they are modified on the adsorption of nitrobenzene, density of states has been explored. Finally, charge transfer between the hosts and the guest is also calculated. Nitrobenzene is adsorbed on both pristine and TM doped C-24 fullerene, but with reasonable adsorption energy and achievable recovery time, Sc doped C-24 emerges as the best sensor device for sensing nitrobenzene among the TM doped fullerenes.

Automated summary

First principles calculations were used to investigate the sensing capabilities of transition metal doped C-24 fullerenes for nitrobenzene. Among the transition metal doped fullerenes, Sc doped C-24 emerged as the best sensor device due to its reasonable adsorption energy and achievable recovery time.