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|Title:||Charge-transfer-based mechanism for half-metallicity and ferromagnetism in one-dimensional organometallic sandwich molecular wires||Authors:||Shen, L.
|Issue Date:||22-Oct-2008||Citation:||Shen, L., Yang, S.-W., Ng, M.-F., Ligatchev, V., Zhou, L., Feng, Y. (2008-10-22). Charge-transfer-based mechanism for half-metallicity and ferromagnetism in one-dimensional organometallic sandwich molecular wires. Journal of the American Chemical Society 130 (42) : 13956-13960. ScholarBank@NUS Repository. https://doi.org/10.1021/ja804053a||Abstract:||We present a systematic theoretical study on the mechanism of half-metallicity and ferromagnetism for one-dimensional (1-D) sandwich molecular wires (SMWs) constructed with altering cyclopentadienyl (Cp) and first-row transition metal (Mt). It is unveiled for the first time that, in (MtCp) ∞, one valence electron would transfer from the Mt to the Cp ring, forming Cp- and Mt+ altering structures. This electron transfer not only makes them more stable than the benzene analogues (MtBz)∞ but also leads to completely different half-metallic and ferromagnetic mechanisms. We analyze such unusual half-metallicity and ferromagnetic behaviors and explain each SMW magnetic moment quantitatively. Finally, we indicate that a Peierls transition does not occur in these 1-D SMWs. © 2008 American Chemical Society.||Source Title:||Journal of the American Chemical Society||URI:||http://scholarbank.nus.edu.sg/handle/10635/93277||ISSN:||00027863||DOI:||10.1021/ja804053a|
|Appears in Collections:||Staff Publications|
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