Magnetic Manipulation and Half-Metal Prediction of One-Dimensional Bimetallic Organic Sandwich Molecular Wires [CpTM1CpTM2](infinity) (TM1 = Ti, Cr, Fe; TM2 = Sc-Co)

作者：Zhang, Xiuyun; Tian, Zhi; Yang, Shuo-Wang; Wang, Jinlan^*

来源：Journal of Physical Chemistry C, 2011, 115(7): 2948-2953.

DOI：10.1021/jp109253a

• AUGMENTED-WAVE METHOD
• AB-INITIO
• ELECTRONIC-STRUCTURE
• BENZENE COMPLEXES
• SPIN TRANSPORT
• CLUSTERS
• CYCLOPENTADIENYL
• FERROMAGNETISM
• ENERGIES

We systematically investigate the stability and electronic and magnetic properties of one-dimensional (ID) bimetallic organic sandwich molecular wires (BOSMWs), [CpTiCpTM](infinity) (TM = Sc-Co, Cp = C5H5), [CpCrCpTM](infinity) (TM = V, Mn, Co), and [CpFeCpTM](infinity) (TM = Cr, Co), using ab initio methods. All the BOSMVVs are highly stable due to mixed ionic-covalent bonding. With the exceptions of [CpTiCpV](infinity) [CpTiCpMn](infinity), and [CpCrCpV](infinity) exhibiting antiferromagnetic behavior, all the other BOSMWs are ferro-magnetic with tunable magnetic moments. In particular, magnetic moments of [CpTiCpCo](infinity) and [CpCrCpMn](infinity) can be as high as 5 mu(B) per unit cell. Our calculations further show that [CpTiCpTM](infinity) (TM = Cr, Fe), [CpCrCpTM](infinity) (TM = Fe, Co), and [CpFeCpCo](infinity) are robust half-metals (HMs) with large HM gaps. Most importantly, we identify an empirical valence electron filling rule for these BOSMWs, and a BOSMVV is found to be a half metallic ferromagnet whenever N - 5(10) = 5(7) (N is the sum of the valence electrons of two metal atoms). This electron filling rule, together with the HM equations formulized in this study, can be extended to predict new HM BOSMWs.

• 出版日期2011-2-24
• 单位东南大学; 扬州大学