Exfoliation Energy of Black Phosphorus Revisited: A Coupled Cluster Benchmark

Martin Schütz*, Lorenzo Maschio, Antti J. Karttunen, Denis Usvyat

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

18 Citations (Scopus)
91 Downloads (Pure)

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.

Original languageEnglish
Pages (from-to)1290-1294
Number of pages5
JournalJournal of Physical Chemistry Letters
Volume8
Issue number6
DOIs
Publication statusPublished - 16 Mar 2017
MoE publication typeA1 Journal article-refereed

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