Exfoliation Energy of Black Phosphorus Revisited
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2017-03-16
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Language
en
Pages
5
1290-1294
1290-1294
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JOURNAL OF PHYSICAL CHEMISTRY LETTERS, Volume 8, issue 6
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.Description
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Schütz , M , Maschio , L , Karttunen , A J & Usvyat , D 2017 , ' Exfoliation Energy of Black Phosphorus Revisited : A Coupled Cluster Benchmark ' , Journal of Physical Chemistry Letters , vol. 8 , no. 6 , pp. 1290-1294 . https://doi.org/10.1021/acs.jpclett.7b00253
