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Table 2 Relative differences in the number of unpaired electrons (NUE) between outer, inner and central Fe atoms for the simulated GR3 × 6 models

From: A density functional theory study of Fe(II)/Fe(III) distribution in single layer green rust: a cluster approach

  0 − 1 − 2 − 3 − 4 − 5 − 6 − 7 − 8 − 9 − 10 − 11 − 12 Ave
Δ1O-I 0.012 0.071 0.101 0.102 0.097 0.094 0.085 0.087 0.071 0.065 0.081 0.068 0.051 0.076
Δ2O-I 0.046 0.107 0.134 0.137 0.137 0.136 0.132 0.136 0.119 0.117 0.116 0.112 0.135 0.132
Δ1I-C 0.077 0.072 0.048 0.033 0.054 0.055 0.054 0.041 0.043 0.030 0.017 -0.016 -0.020 0.048
Δ2I-C 0.081 0.078 0.067 0.043 0.061 0.059 0.059 0.056 0.052 0.042 0.030 0.010 0.044 0.052
  1. The cluster charges are differing from 0 to − 12 (GR3 × 6(0) to GR3 × 6(− 12)), i.e. Fe(II)/Fe(III) ratios from 3/16 to 15/4. Δ1O-I denotes the difference between minimum and maximum NUE of outer and inner Fe, respectively; Δ2O-I denotes the difference between average NUEs of outer and inner Fe atoms, respectively; Δ1I-C denotes the difference between minimum and maximum NUE of inner and central Fe atoms, respectively; Δ2I-C denotes the difference between average NUEs of inner and central Fe atoms, respectively. The NUE details of GR3×6 models can be seen in the Additional file 1: Table S3