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DOI: 10.1039/C7CP90104F
(Correction)
Phys. Chem. Chem. Phys., 2017, Advance Article

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.

Buckingham potentials (Aexp(−ρ/r) − C/r^{6}) |
||||
---|---|---|---|---|

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/r^{12} − Y/r^{6}) |
|||
---|---|---|---|

X (eV Å^{12}) |
Y (eV Å^{6}) |
||

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(r − r_{0})^{2}) |
|||
---|---|---|---|

k (eV Å^{−2}) |
r_{0} (Å) |
||

C | N | 25.480 | 1.499 |

C | H1 | 29.395 | 1.091 |

N | H2 | 32.024 | 1.033 |

Three body potentials ((k/2)(θ − θ_{0})^{2}) |
||||
---|---|---|---|---|

k (eV) | θ_{0} (°) |
|||

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(mϕ − 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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