Ab initio Study of Half-Metallicity and Magnetism of Complex Organometallic Molecular Wires

作者：Li Yuanchang; Zhou Gang; Li Jia; Wu Jian; Gu Bing Lin; Duan Wenhui^*

来源：Journal of Physical Chemistry C, 2011, 115(15): 7292-7297.

DOI：10.1021/jp111982q

Our ab inito calculations show that half-metallicity can be readily achieved in complex transition metal-cyclopentadienyl TM';-TM(n)Cp(n+1) sandwich molecular wires (SMWs). The half-metallicity and ferromagnetism/antiferromagnetism of complex SMWs are found to originate from the coupling between d electrons of TM and TM'; atoms via the ligands, which determines the filling of the d bands of TMs. A general "competitive charger-transfer" model is proposed to predict the half-metallicity in complex TM';-TM(n)Cp(n+1) SMWs. Furthermore, a series of robust half-metallic ferromagnets, as well as a narrow gap antiferromagnet, are identified using ab initio calculations combined with the model analysis. With tunable electronic and magnetic properties, complex SMWs have profound applications in spintronic devices.

• 出版日期2011-4-21
• 单位清华大学