Communication: A dramatic transition from nonferromagnet to ferromagnet in finite fused-azulene chain.
Communication: A dramatic transition from nonferromagnet to ferromagnet in finite fused-azulene chain.
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DOI：
10.1063/1.3533363
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发表时间：
2011-01
期刊：
影响因子：
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通讯作者：
Zexing Qu;Shushu Zhang;Chungen Liu;J. Malrieu
中科院分区：
文献类型：
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作者：
Zexing Qu;Shushu Zhang;Chungen Liu;J. Malrieu
用有效价键和密度泛函理论方法研究了一维稠合的甘菊环齐聚物（n = 2-6）。随着低聚物长度的增加，非铁磁性（闭壳层单线态）到铁磁性（三线态）基态的转变被证明。计算结果被解释在两个非键合分子轨道本地化，分别在顶部和底部链的低聚物的未成对电子之间的自旋耦合。目前的研究提供了一个理论建议，了解铁磁自旋极化，最近已观察到的石墨烯纳米带。
One-dimensional fused-azulene oligomers (n = 2-6) are studied with the effective valence bond as well as density functional theory methods. A nonferromagnetic (closed-shell singlet) to ferromagnetic (triplet) ground state transformation is witnessed with increasing length of oligomers. The computational results are interpreted in terms of spin coupling between the unpaired electrons of two nonbonding molecular orbitals localized, respectively, on the top and bottom chains of the oligomers. The present study provides a theoretical suggestion for understanding the ferromagnetic spin polarizations that has been observed very recently in graphene nanoribbons.