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Correction: A new potential for methylammonium lead iodide

C. M. Handley and C. L. Freeman*
Department of Materials Science and Engineering, University of Sheffield, Mappin Street, Sheffield, S1 3JD, UK. E-mail: c.l.freeman@sheffield.ac.uk

Received 9th May 2017 , Accepted 9th May 2017

First published on 19th May 2017


Correction for ‘A new potential for methylammonium lead iodide’ by C. M. Handley et al., Phys. Chem. Chem. Phys., 2017, 19, 2313–2321.


A correction has been made to the table of parameters, Table 1, where unfortunately, a redundant line of parameters, remained within the text. This line “I H2 1142.79 0.025” is not part of this parameter set. The removal of this line of parameters has no impact on the results present within this paper, as this error is only with respect to the parameters as printed within this paper, and not within the input files of the simulations used to generate the results of this paper. We apologise for any confusion this may have incurred.
Table 1 Parameterisation
Buckingham potentials (A[thin space (1/6-em)]exp(−ρ/r) − C/r6)
    A (eV) ρ (Å) C (eV Å−6)
Pb I 6876.2 0.32367 510.0
Pb Pb 17032.7 0.285 1100.19
I I 1791.81 0.46529 470

Lennard-Jones 12-6 potential (X/r12Y/r6)
    X (eV Å12) Y (eV Å6)
Pb C 100000.89 121.072
Pb N 90000.60 131.856
Pb H1 1435.31 8.789
Pb H2 3590.72 16.445
I C 15180.13 0.743
I N 40465.16 0.809
I H1 1134.51 0.054
I H2 942.79 0.025
C C 45262.52 29.32
C N 43197.02 31.98
N N 40975.84 34.77
C H1 986.76 2.66
C H2 111.38 0.90
N H1 875.63 2.80
N H2 92.25 0.91
H1 H1 8.76 0.15
H1 H2 0.40 0.033
H2 H2 0.006 0.004

Two body potentials (½k(rr0)2)
    k (eV Å−2) r0 (Å)
C N 25.480 1.499
C H1 29.395 1.091
N H2 32.024 1.033

Three body potentials ((k/2)(θθ0)2)
      k (eV) θ0 (°)
N C H1 4.254 108.0
C N H2 4.009 110.11
H1 C H1 3.388 110.74
H2 N H2 3.517 108.11

4 body potentials (A[1 + cos(δ)])
        A (eV) δ (°) m
H1 C N H2 0.00675 0.0 3

Charges
  q
Pb 1.263
I −0.632
C 0.072
N −0.832
H1 0.058
H2 0.405


The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.


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