Semiempirical approach to the energetics of interlayer binding in graphite
Semiempirical approach to the energetics of interlayer binding in graphite
复制标题
DOI：
10.1103/physrevb.70.205431
复制
发表时间：
2004-11-01
影响因子：
3.7
通讯作者：
Nishidate, K
中科院分区：
文献类型：
--
作者：
Hasegawa, M;Nishidate, K
用基于密度泛函理论(DFT)的从头计算和经验范德华(VDW)相互作用的半经验方法计算了石墨层间结合能。在密度泛函计算中使用了局域密度近似(LDA)和广义梯度近似(GGA)，并将用于将这些DFT结果与经验VDW相互作用相结合的阻尼(或内插)函数与观察到的层间距和c轴弹性常数进行了拟合。在LDA和GGA中计算的层间结合能相差很大，但联合计算的结果几乎相同，这可能是一个必要条件，并为验证该方法提供了补充。本文的结果与基于Lennard-Jones势的经验方法得到的结果也是一致的，并且都与最近的实验数据符合得很好。这些结果表明，与普遍认为的相反，LDA低估了石墨层间的结合能。
The interlayer binding energy of graphite is obtained by a semiempirical method in which ab initio calculations based on the density functional theory (DFT) are supplemented with an empirical van der Waals (vdW) interaction. The local density approximation (LDA) and generalized gradient approximation (GGA) are used in the DFT calculations, and the damping (or interpolation) function used to combine these DFT results with an empirical vdW interaction is fitted to the observed interlayer spacing and c-axis elastic constant. The interlayer binding energies calculated in the LDA and GGA are quite different, but the combined results are nearly the same, which may be a necessary condition and provide reinforcements for validating the method. The present results are also consistent with those obtained by the empirical method based on the Lennard-Jones potential, and both are in reasonable agreement with the recent experimental data. These results indicate that, in contrast to the prevailing belief, the LDA underestimates the interlayer binding energy of graphite.