Magnetic Manipulation and Half-Metal Prediction of One-Dimensional Bimetallic Organic Sandwich Molecular Wires [CpTM1CpTM2]∞ (TM1 = Ti, Cr, Fe; TM2 = Sc−Co)
Magnetic Manipulation and Half-Metal Prediction of One-Dimensional Bimetallic Organic Sandwich Molecular Wires [CpTM1CpTM2]∞ (TM1 = Ti, Cr, Fe; TM2 = Sc−Co)
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DOI：
10.1021/jp109253a
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发表时间：
2011-02
影响因子：
3.7
通讯作者：
Xiu-Ying Zhang;Z. Tian;Shuo‐Wang Yang;Jinlan Wang
中科院分区：
文献类型：
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作者：
Xiu-Ying Zhang;Z. Tian;Shuo‐Wang Yang;Jinlan Wang
采用从头算方法系统地研究了一维（1D）双金属有机三明治分子线（BOSMWs）， [CpTiCpTM]∞(TM = Sc−Co, Cp = C5H5), [CpCrCpTM]∞(TM = V, Mn, Co)和[CpFeCpTM]∞(TM = Cr, Co)的稳定性和电子和磁性能。由于混合离子-共价键，所有的bosmw都具有很高的稳定性。除了[CpTiCpV]∞、[CpTiCpMn]∞和[CpCrCpV]∞表现出反铁磁行为外，其他bosmw都是铁磁的，磁矩可调。特别是[CpTiCpCo]∞和[CpCrCpMn]∞的磁矩可高达5 μB / cell。我们的计算进一步表明，[CpTiCpTM]∞(TM = Cr, Fe), [CpCrCpTM]∞(TM = Fe, Co)和[CpFeCpCo]∞是具有较大HM间隙的鲁棒半金属（HM）。最重要的是，我们确定了这些BOSMW的经验价电子填充规则，并且发现当N−5(10)= 5(7)（N是两个金属原子的价电子之和）时，BOSMW是半金属铁磁体。这el…
We systematically investigate the stability and electronic and magnetic properties of one-dimensional (1D) bimetallic organic sandwich molecular wires (BOSMWs), [CpTiCpTM]∞ (TM = Sc−Co, Cp = C5H5), [CpCrCpTM]∞ (TM = V, Mn, Co), and [CpFeCpTM]∞ (TM = Cr, Co), using ab initio methods. All the BOSMWs are highly stable due to mixed ionic−covalent bonding. With the exceptions of [CpTiCpV]∞, [CpTiCpMn]∞, and [CpCrCpV]∞ exhibiting antiferromagnetic behavior, all the other BOSMWs are ferromagnetic with tunable magnetic moments. In particular, magnetic moments of [CpTiCpCo]∞ and [CpCrCpMn]∞ can be as high as 5 μB per unit cell. Our calculations further show that [CpTiCpTM]∞ (TM = Cr, Fe), [CpCrCpTM]∞ (TM = Fe, Co), and [CpFeCpCo]∞ are robust half-metals (HMs) with large HM gaps. Most importantly, we identify an empirical valence electron filling rule for these BOSMWs, and a BOSMW 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 el...