Exfoliation Energy of Black Phosphorus Revisited: A Coupled Cluster Benchmark.
Exfoliation Energy of Black Phosphorus Revisited: A Coupled Cluster Benchmark.
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DOI：
10.1021/acs.jpclett.7b00253
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发表时间：
2017-03
期刊：
影响因子：
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通讯作者：
M. Schütz;L. Maschio;A. Karttunen;D. Usvyat
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文献类型：
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作者：
M. Schütz;L. Maschio;A. Karttunen;D. Usvyat
黑磷（black-P）由磷烯片组成，通过范德华分散体堆叠而成。在最近的一项基于周期性局部二阶 Møller-Plesset 微扰理论 (LMP2) 的研究中，在有限簇上评估了高阶校正，我们获得了 -151 meV/原子的剥落能量值。这几乎是最近用量子蒙特卡罗 (QMC) 获得的另一个理论结果（大约 -80 meV/原子）的两倍。在这里，我们在最近实现的周期性嵌入环耦合簇 (rCCD) 模型（而不是 LMP2）的基础上重新审视该系统。通过利用我们新的“簇内单位单元”方案，可以从有限簇中获得 rCCD 之上的高阶耦合簇校正。我们的新值 -92 meV/atom 明显低于基于 LMP2 的值，并且与 QMC 结果相当接近。然而，与 QMC 相比，在我们的计算中没有观察到 black-P 中第二相邻层和更远层的强烈影响。
Black phosphorus (black-P) consists of phosphorene sheets, stacked by van der Waals dispersion. In a recent study based on periodic local second-order Møller-Plesset perturbation theory (LMP2) with higher-order corrections evaluated on finite clusters, we obtained a value of -151 meV/atom for the exfoliation energy. This is almost twice as large as another recent theoretical result (around -80 meV/atom) obtained with quantum Monte Carlo (QMC). Here, we revisit this system on the basis of the recently implemented, periodically embedded ring coupled cluster (rCCD) model instead of LMP2. Higher-order coupled cluster corrections on top of rCCD are obtained from finite clusters by utilizing our new "unit-cell-in-cluster" scheme. Our new value of -92 meV/atom is noticeably lower than that based on LMP2 and in reasonably close agreement with the QMC result. However, in contrast to QMC, no strong effect from the second-neighbor and farther layers in black-P are observed in our calculations.