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Accurate and computationally efficient third-nearest-neighbor tight-binding model for large graphene fragments

机译：大型石墨烯片段的精确且计算效率高的第三近邻紧密结合模型

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摘要

Owing to the large sizes involved, most calculations of the electronic properties of graphene and its fragments involve empirical tight-binding models restricted to nearest-neighbor interactions only. Such approaches fail to predict key electronic and magnetic properties, however, and rely on assumed geometries. While alternative approaches based on density-functional theory are much more successful in predicting properties, they are often computationally prohibitive to apply. We introduce a simple third-nearest-neighbor π-only tight-binding approach that maintains the computational efficiency of the empirical method while achieving the accuracy of the density-functional methods to which it is parametrized. It yields both nuclear geometries and electronic structures of graphene fragments, providing an efficient and accurate replacement for traditional tight-binding models of graphene.
机译：由于涉及的尺寸很大，因此石墨烯及其片段的电子性质的大多数计算都涉及仅限于最近邻相互作用的经验紧密结合模型。但是，这些方法无法预测关键的电子和磁性，而是依赖于假定的几何形状。尽管基于密度泛函理论的替代方法在预测属性方面更为成功，但它们在计算上往往难以应用。我们介绍一种简单的仅靠第三近邻π的紧束缚方法，该方法既可以保持经验方法的计算效率，又可以实现参数化的密度泛函方法的准确性。它可以产生石墨烯碎片的核几何结构和电子结构，从而为传统的石墨烯紧密结合模型提供了有效而准确的替代方法。

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  • 来源
    《Physical review》 |2010年第19期|P.195125.1-195125.8|共8页
  • 作者

    Soren Wohlthat; Jeffrey R. Reimers; Noel S. Hush;

  • 作者单位

    School of Chemistry, The University of Sydney, Sydney, New South Wales 2006, Australia;

    School of Chemistry, The University of Sydney, Sydney, New South Wales 2006, Australia;

    School of Chemistry, The University of Sydney, Sydney, New South Wales 2006, Australia School of Molecular and Microbial Biosciences, The University of Sydney, Sydney, New South Wales 2006, Australia;

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