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

详细信息    查看全文

• 作者：Yuanchang Li ; Gang Zhou ; Jia Li ; Jian Wu ; Bing-Lin Gu ; Wenhui Duan
• 刊名：Journal of Physical Chemistry C
• 出版年：2011
• 出版时间：April 21, 2011
• 年：2011
• 卷：115
• 期：15
• 页码：7292-7297
• 全文大小：902K
• 年卷期：v.115,no.15(April 21, 2011)
• ISSN：1932-7455

文摘

Our ab initio calculations show that half-metallicity can be readily achieved in complex transition metal-cyclopentadienyl TM鈥测垝TM_nCp_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鈥?atoms via the ligands, which determines the filling of the d bands of TMs. A general 鈥渃ompetitive charger-transfer鈥?model is proposed to predict the half-metallicity in complex TM鈥测垝TM_nCp_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.