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- W1555991736 abstract "The lowest energy states of NFe 4 N, NFe 4 O, F e 4 N 2 , Fe 4 NO, and CFe 4 O, along with their singly negatively and positively charged ions, are optimized using density functional theory with generalized gradient approximation for the exchange-correlation functional (DFT-GGA). It is found that NO attaches dissociatively, independent of the charge on the Fe 4 cluster, while N 2 attaches dissociatively to Fe 4 and Fe 4 – , but associatively to Fe 4 + . CO attaches associatively independent of the cluster charge. The results of these computations, along with the results of previous calculations, are used for evaluating the energetics of Fe 4 A+B→Fe 4 C +D, where A, B, C, and D are C, O, N, their dimers, or NCO. A strong dependence on the order of attachment of reagents to the Fe4 cluster is observed. For example, the Fe 4 CO+O 2 →Fe 4 O+CO 2 is highly exothermic (-4.48 eV), while the complimentary reaction Fe 4 O 2 + CO → Fe4O+CO2 is endothermic (+0.43 eV)." @default.
- W1555991736 created "2016-06-24" @default.
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- W1555991736 date "2005-03-06" @default.
- W1555991736 modified "2023-09-23" @default.
- W1555991736 title "Dissociative and Associative Attachment of CO, N2, and NO to Iron Clusters Fe4, Fe4–, and Fe4+" @default.
- W1555991736 doi "https://doi.org/10.1163/157404005776611385" @default.
- W1555991736 hasPublicationYear "2005" @default.
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