Fate of the Resonating Valence Bond in Graphene
Fate of the Resonating Valence Bond in Graphene
复制标题
DOI：
10.1103/physrevlett.107.086807
复制
发表时间：
2011-08-19
影响因子：
8.6
通讯作者：
Sorella, Sandro
中科院分区：
文献类型：
--
作者：
Marchi, Mariapia;Azadi, Sam;Sorella, Sandro
我们应用变分波函数能够定性和定量地描述所谓的“共振价键”（RVB）在现实的材料，通过改进标准的从头计算量子蒙特卡罗方法。在这个框架中，我们清楚地确定了凯库勒和杜瓦贡献的苯分子的化学键，并建立相应的RVB能量的这些结构（类似或等于0.01 eV/原子）。我们应用这种方法来揭示未掺杂的石墨烯中的化学键的性质，提供RVB能量增益的估计，并表明这张照片只保留在几个原子单位的小“共振长度”内。
We apply a variational wave function capable of describing qualitatively and quantitatively the so-called "resonating valence bond" (RVB) in realistic materials, by improving standard ab initio calculations by means of quantum Monte Carlo methods. In this framework we clearly identify the Kekule and Dewar contributions to the chemical bond of the benzene molecule and establish the corresponding RVB energy of these structures (similar or equal to 0.01 eV/atom). We apply this method to unveil the nature of the chemical bond in undoped graphene, providing an estimate of the RVB energy gain, and show that this picture remains only within a small "resonance length" of a few atomic units.