期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 8, 期 6, 页码 1290-1294出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.7b00253
关键词
-
类别
资金
- Deutsche Forschungsgemeinschaft DFG [Schu 1456/12-1, US 103/1-2]
Black phosphorus (black-P) consists of phosphorene sheets, stacked by van der Waals dispersion. In a recent study based on periodic local second-order Moller-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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据