Синглет-триплетное расщепление этилена при взаимодействии с поверхностью Cu(100) и малыми кластерами меди

S. V. Bondarchuk; B. F. Minaev

doi:10.15407/hftp06.01.042

Authors

S. V. Bondarchuk Bogdan Khmelnitsky Cherkasy National University
B. F. Minaev Bogdan Khmelnitsky Cherkasy National University

DOI:

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

Keywords:

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

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-?, mono-? and di-?. Ethylene does form the mono-?-bonded complex with the copper surface. Thus, the adsorption height (h_ads) and energy (E_ads) equal to 2.234 ? 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.

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