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- W2508619844 abstract "The ethylene complexes with the copper atom, copper cluster Cu 2 , 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 (h ads ) and energy (E ads ) equal to 2.234 A and 0.47 eV, respectively. When reacting with the copper atom, ethylene forms the 2 A' 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 2 B 2 complex is lying higher than the 2 A' 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 2 B 2 complex can be achievable upon the thermal activation." @default.
- W2508619844 created "2016-09-16" @default.
- W2508619844 creator A5011823329 @default.
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- W2508619844 date "2015-11-30" @default.
- W2508619844 modified "2023-09-25" @default.
- W2508619844 title "The Singlet-Triplet Splitting of Ethylene Interacting with the Cu(100) Surface and with Small Copper Clusters" @default.
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- W2508619844 doi "https://doi.org/10.15407/hftp06.01.042" @default.
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