Matches in SemOpenAlex for { <https://semopenalex.org/work/W2027266612> ?p ?o ?g. }
- W2027266612 abstract "Abstract In this work, we report our calculations, based on density functional theory (DFT) to investigate the molecular adsorption of O 2 on the second-row dicarbides, C 2 X, with X = Na, Mg, Al, Si, S, P, and Cl. It is found that all the second-row dicarbides, except C 2 Si, almost retain their structures while reacting with O 2 molecule, whereas the ground-state structure of C 2 Si which is reported to be cyclic, however, becomes linear in presence of O 2 . Similarly, the ground-state structure of C 2 S cluster which is reported to be triplet becomes singlet while interacting with O 2 molecule, with the triplet state 1.08 eV higher in energy. The O–O stretching frequencies in the complex C 2 XO 2 are red-shifted as compared to that in O 2 molecule, whereas the C–C stretching frequencies are observed to increase. Negative adsorption and Gibb’s free energies indicate that the adsorptions are thermodynamically favorable. Moreover, the existence of disynpatic basins V (C, O) and their corresponding higher covariance values based on ELF topological analysis infers that the electrons are delocalized in these areas giving rise to shared-electron interactions." @default.
- W2027266612 created "2016-06-24" @default.
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- W2027266612 date "2012-11-01" @default.
- W2027266612 modified "2023-09-24" @default.
- W2027266612 title "Interaction of second-row dicarbides with molecular oxygen: A theoretical study" @default.
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- W2027266612 doi "https://doi.org/10.1016/j.comptc.2012.08.037" @default.
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