Bonding and magnetism of Fe(6)-(C(6)H(6))(m), m = 1, 2.

Abstract

The interactions of one and two benzene molecules with the superparamagnetic Fe(6) cluster were studied by means of gradient-corrected density functional theory. The ground state, GS, of bare Fe(6) presents a distorted octahedral structure with 2S = 20; S is the total spin. For the calculated 2S = 16 GS of the neutral Fe(6)-C(6)H(6) complex, as well as in… (More)
DOI: 10.1021/jp811065w

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