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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
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Geochemical Transactions

ISSN: 1467-4866

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