Iron complexes of nanodiamond: Theoretical approach

Abstract

Simulated compounds have been proposed for organometallic clusters of nanodiamond with iron; the complexes take advantage of carboxylic ending in order to form a comprehensive bond with the metal ion. The performance is notorious; it seems that the control of electronic behavior is localized on both, the metallic atom and the carboxylic fragments, but not on the intrinsic nanodiamond unities, however, the presence of these nanodiamond ligands is fundamental to establish a sort of electronic confinement, which is responsible of the peculiar electronic behavior. The nature of the frontier molecular orbitals is also studied.