Altering the spin state of transition metal centers in metal-organic frameworks by molecular hydrogen adsorption: a first-principles study

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Our first-principles calculation shows that molecular hydrogen (H(2)) adsorption at an exposed Fe(II) site in metal-organic frameworks could induce a spin flip in the Fe(II) center resulting in a spin-state transition from a triplet high-spin (HS) to a singlet low-spin (LS) state. The Kubas-type Fe-H(2) interaction, where H(2) coordinates onto the Fe(II) center as a sigma-ligand, is found commensurate in strength with the exchange interaction of Fe 3d electrons, which is responsible for the occurrence of the spin-state transition in this system. The H(2) binding energies are 0.08 and 0.35 eV per H(2) at the HS and LS states, respectively. This effect is expected to find applications in spin-control in molecular magnets, hydrogen sensing and storage.
Publisher
ROYAL SOC CHEMISTRY
Issue Date
2011-03
Language
English
Article Type
Article
Keywords

STORAGE; BINDING; CLUSTERS; COMPLEX

Citation

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.13, no.11, pp.5042 - 5046

ISSN
1463-9076
DOI
10.1039/c0cp02373f
URI
http://hdl.handle.net/10203/102515
Appears in Collection
NT-Journal Papers(저널논문)
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