Growth of iron clusters on octahedral B12N12 cage: a time-dependent-DFT analysis

Aiming to search for new sensors of drugs and vehicles for their transportation, in this work is studied the growth of iron clusters, Fe(n)n4, on the surface of the B12N12 cage. Results of the quantum-simulation, done with time-dependent density functional theory, shows that the Fe-4 cluster growths on a hexagonal face of the octahedral B12N12 cage. Tetrahedral (T) and parallelogram (P) forms of Fe-4 are stabilized by adsorption, yielding B12N12/Fe-4-T, with multiplicity (M) of 13, and B12N12/Fe-4-P, with M=9, nanocomposites. The T system behaves as semiconductor and the second one shows a semimetal pattern. The global quantum descriptors for the P composite indicate high polarity, low average chemical reactivity, and lower work function, 0.05eV, as compared to that of the T form, 0.40eV. That is, the B12N12/Fe-4-P system is promising for the design of sensor devices or nanovehicle of organic molecules.