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Translationally symmetric graphene strips
Journal of Mathematical Chemistry ( IF 1.7 ) Pub Date : 2020-02-25 , DOI: 10.1007/s10910-020-01112-7 D. J. Klein , T. Goswami , Y. P. Ortiz
Journal of Mathematical Chemistry ( IF 1.7 ) Pub Date : 2020-02-25 , DOI: 10.1007/s10910-020-01112-7 D. J. Klein , T. Goswami , Y. P. Ortiz
The character of non-bonding molecular orbitals (and the related spin-density) is addressed in the general circumstance of translationally symmetric graphenic strips. Besides a systematic characterization of such possible strips, couplings are addressed between boundary-localized unpaired spins, including the case when opposite sides of a strip are two different types of (translationally symmetric) boundaries.
中文翻译:
平移对称石墨烯条
非键合分子轨道(以及相关的自旋密度)的特征在平移对称石墨烯带的一般情况下得到解决。除了对此类可能的条带进行系统表征外,还解决了边界局部化不成对自旋之间的耦合问题,包括条带的相对侧是两种不同类型的(平移对称)边界的情况。
更新日期:2020-02-25
中文翻译:
平移对称石墨烯条
非键合分子轨道(以及相关的自旋密度)的特征在平移对称石墨烯带的一般情况下得到解决。除了对此类可能的条带进行系统表征外,还解决了边界局部化不成对自旋之间的耦合问题,包括条带的相对侧是两种不同类型的(平移对称)边界的情况。