Electronic structure and geometry optimization of nanoparticles Fe 2C, FeC 2, Fe 3C, FeC 3 and Fe 2C 2

Abstract

The geometry optimization of the beginning of the row of Fe n C m nanoparticles was carried out using the DFT based DMol 3 method. For FeC 2 and Fe 2C the triangular configurations are found to have the lowest binding energy. The most stable planar structures for FeC 3 and Fe 2C 2 are favored over the three-dimensional isomers, whereas for Fe 3C the pyramidal configuration appeared to be the ground state. The effective charges and total spin densities on the atoms were calculated using integral and Mulliken schemes incorporated in DVM and Hirshfeld procedure of DMol 3. The most reasonable values were obtained with the use of integral method.