Please use this identifier to cite or link to this item: https://doi.org/10.1021/ja804053a
Title: Charge-transfer-based mechanism for half-metallicity and ferromagnetism in one-dimensional organometallic sandwich molecular wires
Authors: Shen, L. 
Yang, S.-W.
Ng, M.-F.
Ligatchev, V.
Zhou, L.
Feng, Y. 
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
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