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

Abstract

Aiming to search for new sensors of drugs and vehicles for their transportation, in this work is studied the growth of iron clusters, Fen n ≤ 4, on the surface of the B12N12 cage. Results of the quantum-simulation, done with time-dependent density functional theory, shows that the Fe4 cluster growths on a hexagonal face of the octahedral B12N12 cage. Tetrahedral (T) and parallelogram (P) forms of Fe4 are stabilized by adsorption, yielding B12N12/Fe4–T, with multiplicity (M) of 13, and B12N12/Fe4–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, 0.05 eV, as compared to that of the T form, 0.40 eV. That is, the B12N12/Fe4–P system is promising for the design of sensor devices or nanovehicle of organic molecules.