钒-苯Polymer生长模型研究
Growth model investigation of Vanadium-Benzene Polymer
摘要：
用密度泛函理论研究了VnBzn+1夹心团簇的电子和磁性.用生长模型研究了钒-苯夹心团簇的性质变化。结果表明，当n<8时，所有V离子的自旋都趋于铁磁态，VnBzn+1的磁矩随n线性增加.晶体尺寸效应导致VnBzn+1磁性的非单调行为。当n=8时，VnBzn+1的电子性质与钒苯无限导线的电子性质具有相同的特征，因此VnBzn+1的临界长度定义为8。此外，我们的研究结果表明，钒-苯无限导线是一个合适的自旋极化输运材料，并在外部电子和磁场的存在下具有高的稳定性。
英文摘要：
Electronic and magnetic properties of VnBzn+1 sandwich clusters are investigated using density functional theory. Growth model is applied to investigate the property change of Vanadium-Benzene sandwich clusters. Our results show that, for n<8, all V ions tend to put their spin in ferromagnetic state, and that the magnetic moments of VnBzn+1 increase linearly with n. Finite-size effects induce a nonmonotonous behavior of the VnBzn+1 magnetic properties. In the case of n=8, the electronic properties of VnBzn+1 has the same characteristics with the counterpart of Vanadium-Benzene infinite wire, hence, the critical length of VnBzn+1 is defined eight. Furthermore, our results demonstrate that Vanadium-Benzene infinite wire is a proper material for spin polarized transport and has a high stability in the presence of external electronic and magnetic fields.
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