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.

Exfoliation Energy of Black Phosphorus Revisited: A Coupled Cluster Benchmark

MASCHIO, LORENZO;
2017

Abstract

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.
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http://pubs.acs.org/doi/abs/10.1021/acs.jpclett.7b00253
Materials Science (all)
Schütz, Martin; Maschio, Lorenzo; Karttunen, Antti J.; Usvyat, Denis
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2318/1639260
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