TY - JOUR
T1 - Exfoliation Energy of Black Phosphorus Revisited
T2 - A Coupled Cluster Benchmark
AU - Schütz, Martin
AU - Maschio, Lorenzo
AU - Karttunen, Antti J.
AU - Usvyat, Denis
PY - 2017/3/16
Y1 - 2017/3/16
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85015246174&partnerID=8YFLogxK
U2 - 10.1021/acs.jpclett.7b00253
DO - 10.1021/acs.jpclett.7b00253
M3 - Article
AN - SCOPUS:85015246174
SN - 1948-7185
VL - 8
SP - 1290
EP - 1294
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
IS - 6
ER -