The study on electronic density topology and bond character of amorphous alloy Fe_nB_2 (n=1-4) clusters by density functional theory

摘要

The geometry and electronic topology properties of Fe_nB_2 (n=1-4) clusters have been investigated by means of density functional theory at GGA/DND levels. The FeB_2 cluster is the most stable model among Fe_nB_2 (n=1-4) clusters in terms of per Fe atom binding energy, density of states, and HOMO-LUMO energy gap. The Mulliken charge analysis exhibits the electron transfer from Fe atoms to B atoms. The electronic density topology properties of Fe_4B_2 cluster were investigated to elucidate the nature of Fe-Fe interaction, indicating that the Fe-B bonds are polar covalent bonds, while the Fe-Fe interactions for Fe_4B_2 cluster are covalent. The spin polarization calculations illustrate the high spin states of Fe atoms for Fe_nB_2 (n=1-4) clusters.