Chemistry, Physics and Technology of Surface, 2015, 6 (1), 42-55.

The Singlet-Triplet Splitting of Ethylene Interacting with the Cu(100) Surface and with Small Copper Clusters



DOI: https://doi.org/10.15407/hftp06.01.042

S. V. Bondarchuk, B. F. Minaev

Abstract


The ethylene complexes with the copper atom, copper cluster Cu2, and the Cu(100) surface have been studied using density functional theory. It has been found that ethylene possesses three main type of bonding, namely, mono-π, mono-σ and di-σ. Ethylene does form the mono-π-bonded complex with the copper surface. Thus, the adsorption height (hads) and energy (Eads) equal to 2.234 Å and 0.47 eV, respectively. When reacting with the copper atom, ethylene forms the 2A' complex corresponding to the singlet state ethylene. For the triplet state ethylene complex geometry optimization, a computational procedure has been developed, which includes the frontier orbitals mixing. The obtained stable 2B2 complex is lying higher than the 2A' state complex by 0.47 eV. The energy difference has been ascribed to the singlet-triplet excitation of ethylene interacting with the copper species, while the 2B2 complex can be achievable upon the thermal activation.

Keywords


the triplet π-nucleophiles; the copper-ethylene complexes; the Dewar-Chatt-Duncanson model; DFT; QTAIM

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References


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DOI: https://doi.org/10.15407/hftp06.01.042

Copyright (©) 2015 S. V. Bondarchuk, B. F. Minaev

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