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For functionalisation of a representative C 30  fullerene nanostructure by pyrrole- n -carboxylic acid (P n CA;  n =2, 3) their stabilities and properties were investigated based on density functional theory calculations. Parallel calculations were also done for C 60  fullerene as evidence for comparing the results. Non-covalent interactions are considered to make the functionalised structures. In contrast with the spherical shape of C 60 , the shape of C 30  fullerene is elliptical; therefore, the functionalisation processes were done for both axial and equatorial elliptical positions (AC 30  and EC 30 ). The results indicated that both the positions of C 30  have almost equivalent chances to be functionalised by P n CA; but functionalisation by P2CA is slightly more favourable than P3CA, either for C 60 . The illustrated molecular orbitals’ distributions indicated that the direction of charge transfer could be considered from P n CA counterparts to fullerene counterparts. The molecular properties indicated more reactivity for C 30  than for C 60  fullerene. Finally, the atomic scale quadrupole coupling constants indicated different roles for N and O atoms of P n CA in the functionalised models.

Non-Covalent Functionalisation of C 30 Fullerene by Pyrrole- n -Carboxylic Acid ( n =2, 3): Density Functional Theory Studies