Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase Approximation
Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase Approximation
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DOI：
10.1103/physrevlett.105.196401
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发表时间：
2010-11-01
影响因子：
8.6
通讯作者：
Dobson, J. F.
中科院分区：
文献类型：
--
作者：
Lebegue, S.;Harl, J.;Dobson, J. F.
利用随机相位近似中的绝热连接涨落耗散定理，得到了石墨的层间平衡距离、弹性常数和净层结合能等结构性质。所得结果与现有实验数据吻合良好；然而，我们计算的每个原子48 meV的结合能比量子蒙特卡罗方法得到的要小一些。层间色散相互作用的渐近行为，以前从解析近似推导出来，明确地证明了在非常大的距离上遵循d（-3）行为。
The structural properties of graphite, such as the interlayer equilibrium distance, the elastic constant, and the net layer binding energy, are obtained using the adiabatic-connection fluctuation-dissipation theorem in the random phase approximation. Excellent agreement is found with the available experimental data; however, our computed binding energy of 48 meV per atom is somewhat smaller than the one obtained by quantum Monte Carlo methods. The asymptotic behavior of the interlayer dispersion interaction, previously derived from analytic approximations, is explicitly demonstrated to follow a d(-3) behavior at very large distances.