Theoretical Study of the Structural and Electronic Properties of the Fe-6-(C6H6)(m), m=3, 4, Complexes
Por:
Valencia, I, Castro, M
Publicada:
14 ene 2010
Resumen:
The adsorption of benzene on the magnetic Fe-6 Cluster was studied by means of first principles all-electron calculations done with gradient corrected density functional theory. In the M = 2S + 1 = 13 (S is the total spin) ground state (GS) of Fe-6-(C6H6)(3) each benzene is bonded with one Fe atom, forming eta(6) coordinations with C-Fe contacts of 2.12-2.17 angstrom; though the Fe-6 cluster structure is preserved, it presents more distortion than in bare Fe-6. The M = 13 GS of Fe-6-(C6H6)(4) shows a more distorted geometry with three eta(6) and one eta(2) coordinations, as the bonding with the fourth benzene was reduced to two C-Fe bonds. Thus, Fe-6-(C6H6)(4) may be viewed as a Fe-6 core covered by a layer of benzene molecules. The d-pi bonding interactions are clearly reflected by the estimated adiabatic ionization energies (4.60 and 4.42 eV for in = 3 and 4, respectively), because they are significantly smaller than that of bare Fe-6, 6.15 eV. The adiabatic electron affinities also
Filiaciones:
Valencia, I:
Univ Nacl Autonoma Mexico, Dept Fis & Quim Teor, DEPg, Fac Quim, Mexico City 04510, DF, Mexico
Castro, M:
Univ Nacl Autonoma Mexico, Dept Fis & Quim Teor, DEPg, Fac Quim, Mexico City 04510, DF, Mexico
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