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中国物理学会期刊

纯有机聚合物磁性的模型研究

CSTR: 32037.14.aps.48.713

A PRIMARY MODEL INVESTIGATION OF ORGANIC FERROMAGNETS

CSTR: 32037.14.aps.48.713
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  • 通过一个简单的紧束缚模型,初步研究了共轭有机聚合物的磁性问题.其中包括侧链基团与主链的共轭性对主链键序波的作用,电荷密度波的形成,次近邻跃迁和电子相互作用的影响等.特别针对有关聚乙炔侧链悬挂有机自由基团(CH2)的具高自旋基态磁性聚合物(C3H3)n的第一性原理计算结果,给出物理的解释和理解.

     

    By using a simple tight-binding model,we study the magnetic properties of the substituted polyacetylene with lateral radicals R*.It includes the effects of π electron hopping between the alternate radicals and associated carbons on the bond order wave along the polyacetylene chain,the formation of charge density wave,and the effects of next-nearest-neighbor hoppings and electronic interactions.Our results are compared with and used to understand the ab initio calculations on the organic ferromagnet(C3H3)n,substituted polyacetylene with lateral radical R* as the organic segment CH2.

     

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