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On the bonding of methane with magnetic Fe4clusters

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
446
Identifiers
DOI: 10.1016/j.cplett.2007.08.056

Abstract

Abstract Fe 4 0 + , 1 + – ( CH 4 ) n , n = 1–4, systems were studied with the BPW91/6-311++G(2d,2p) method. In the 2 S = 14 ( S = total spin) Fe 4–CH 4 ground state, (GS) two weak CH–Fe bonds are formed and two C–H bonds are activated. For the higher 2S = 12 and 10 energy states, a weak Fe–C bonding also appears. The CH 4 adsorption shows magnetic selectivity, because the GS have 2 S = 14, 12, and 12 for n = 1, 2, and 3, respectively; n = 4 does not hold. Complete saturation was achieved for [Fe 4–(CH 4) n ] +, n = 1–4, which have 2 S = 11 GSs and similar C–H activation.

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