Van Der Waals Density Functionals for Graphene Layers and Graphite
Van Der Waals Density Functionals for Graphene Layers and Graphite
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DOI：
10.12693/aphyspola.120.845
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发表时间：
2011-11-01
影响因子：
0.7
通讯作者：
Majewski, J. A.
中科院分区：
文献类型：
--
作者：
Birowska, M.;Milowska, K.;Majewski, J. A.
在这篇文章中，我们提出了各种系统的理论研究结果，其中货车德瓦耳斯相互作用起着相当大的作用。在密度泛函理论框架下进行的第一性原理计算中，我们实现了新的泛函占货车范德华力，并采用石墨和石墨烯层的测试情况。事实证明，这种方法为块状石墨中石墨烯层之间的长期存在的过度结合问题提供了解决方案，使碳层之间的距离与实验非常一致。在石墨烯双层中，货车德瓦尔斯泛函导致石墨烯双层的A-B到A-A排序的能量势垒，其比用标准泛函获得的势垒小两倍。它可能是至关重要的，特别是，如果一个人使用原子从头算方法作为出发点的多尺度建模的材料和有效电位的测定。
In this communication, we present results of theoretical studies of various systems where Van der Waals interaction plays a considerable role. In the first-principle calculations performed in the density functional theory framework we implement novel functionals accounting for Van der Waals forces and employ to the test cases of graphite and graphene layers. It turns out that this approach provides a solution to the long standing problem of overbinding between graphene layers in bulk graphite, giving the distance between the carbon layers in excellent agreement with experiment. In graphene bilayers, Van der Waals functionals lead to energetic barriers for A-B to A-A ordering of graphene bilayers that are by a factor of two smaller than the barriers obtained with standard functionals. It may be of crucial importance, particularly, if one uses atomistic ab initio methods as a starting point for multi-scale modeling of materials and for determination of effective potentials.