EPAPS MATERIAL
Magnetic moment and local moment alignment in
anionic and/or oxidized Fen clusters
D. R. Roy, R. Robles and S. N. Khanna†
Department of Physics, Virginia Commonwealth University, Richmond, Virginia 232842000
CONTENTS
FIG. E1. The initial and final optimized ferro- (F), antiferro- (AF) and noncollinear (NC)
magnetic structures of the Fen and Fen– clusters. The arrows indicate the direction of the local
spin moments. [pp. 2–5]
FIG. E2. The initial and final optimized ferro- (F), antiferro- (AF) and noncollinear (NC)
magnetic structures of the FenO2 and FenO2– clusters. The blue spheres are the iron atoms
while the red spheres represent oxygen atoms. The arrows indicate the direction of the
local spin moments. [pp. 6–10]
†
Electronic address: [email protected]
1
n
Initial
configuration
Final configuration
Fen
Fen–
2
0.0 eV; 6μB ; HLG: 0.25 eV [F]
0.0 eV; 7μB ; HLG: 0.37 eV [F]
1.08 eV; 0μB ; HLG: 0.46 eV [AF]
1.28 eV; 0μB ; HLG: 0.26 eV [AF]
0.0 eV; 6μB ; HLG: 0.25 eV [F]
0.42 eV; 5μB ; HLG: 0.24 eV [F]
0.95 eV; 4μB; HLG: 0.46 eV [AF]
1.44 eV; 4.34μB ; HLG: 0.18 eV [AF]
0.0 eV; 10μB ; HLG: 0.31 eV [F]
0.0 eV; 11μB ; HLG: 0.56 eV [F]
1.01 eV; 4μB ; HLG: 0.31 eV [AF]
0.0 eV; 11μB ; HLG: 0.56 eV [F]
0.96 eV; 4μB ; HLG: 0.39 eV [AF]
1.30 eV; 3μB ; HLG: 0.26 eV [AF]
0.0 eV; 14μB ; HLG: 0.41 eV [F]
0.0 eV; 15μB ; HLG: 0.41 eV [F]
3
4
FIG. E1 continued..
2
0.13eV; 12μB ; HLG: 0.19 eV [F]
0.0 eV; 15μB ; HLG: 0.41 eV [F]
1.09 eV; 8μB ; HLG: 0.33 eV [AF]
0.0 eV; 15μB ; HLG: 0.41 eV [F]
0.07 eV; 15.9μB ; HLG: 0.24 eV [NC]
0.0 eV; 17μB ; HLG: 0.55 eV [F]
0.0 eV; 16μB ; HLG: 0.16 eV [F]
0.0 eV; 17μB ; HLG: 0.55 eV [F]
1.25 eV; 8μB ; HLG: 0.22 eV [AF]
1.47 eV; 9μB ; HLG: 0.23 eV [AF]
0.0 eV; 16μB ; HLG: 0.16 eV [F]
0.0 eV; 17μB ; HLG: 0.55 eV [F]
1.13eV; 4.17μB; HLG: 0.16 eV [AF]
1.46 eV; 3.04μB ; HLG: 0.25 eV [AF]
5
FIG. E1 continued..
3
0.0 eV; 16μB ; HLG: 0.16 eV [F]
0.0 eV; 17μB ; HLG: 0.55 eV [F]
1.22 eV; 0.12μB ; HLG: 0.27 eV [AF]
1.10eV; 4.77μB; HLG: 0.30 eV [NC]
1.19 eV; 0.67μB ; HLG: 0.32 eV [AF]
1.10eV; 4.35μB; HLG: 0.29 eV [NC]
1.20 eV; 1.70μB ; HLG: 0.27 eV [AF]
1.11 eV; 0.70μB ; HLG: 0.21 eV [NC]
1.58 eV; 4μB ; HLG: 0.17 eV [AF]
1.05eV; 10.52μB ; HLG: 0.14 eV [NC]
2.58 eV; 2.02μB ; HLG: 0.26 eV [AF]
2.45 eV; 3μB ; HLG: 0.37 eV [AF]
6
7
FIG. E1 continued..
4
8
1.12 eV; 8μB ; HLG: 0.30 eV [NC]
1.57 eV; 3μB ; HLG: 0.29 eV [AF]
0.0 eV; 22μB ; HLG: 0.37 eV [F]
0.0 eV; 21μB ; HLG: 0.71 eV [F]
-
0.33 eV; 23μB ; HLG: 0.23 eV [F]
1.28eV; 0.78μB ; HLG: 0.36 eV [NC]
0.0 eV; 23μB ; HLG: 0.68 eV [F]
1.24eV; 2.20μB ; HLG: 0.35 eV [AF]
0.0 eV; 23μB ; HLG: 0.68 eV [F]
FIG. E1. The initial and final optimized ferro- [F], antiferro- [AF] and noncollinear [NC]
magnetic structures of the Fen and Fen– clusters. The arrows indicate the direction of the local
spin moments.
5
n
Initial
configuration
Final configuration
FenO2
FenO2–
0.29 eV; 5.26μB; HLG: 0.17 eV [NC]
0.0 eV; 2.84μB; HLG: 0.42 eV [NC]
0.0 eV; 0μB ; HLG: 0.60 eV [AF]
0.03 eV; 1μB ; HLG: 0.43 eV [AF]
0.0 eV; 0μB ; HLG: 0.60 eV [AF]
0.0 eV; 2.84μB ; HLG: 0.42 eV [NC]
0.0 eV; 0μB ; HLG: 0.60 eV [AF]
0.0 eV; 2.84μB ; HLG: 0.42 eV [NC]
0.15 eV; 4μB ; HLG: 0.46 eV [AF]
0.30 eV; 3μB ; HLG: 0.22 eV [AF]
0.22 eV; 5.41μB ; HLG: 0.15 eV [NC]
0.0 eV; 11μB ; HLG: 0.58 eV [F]
0.15 eV; 4μB ; HLG: 0.46 eV [AF]
0.0 eV; 11μB ; HLG: 0.58 eV [F]
2
3
FIG. E2 continued..
6
0.15 eV; 4μB ; HLG: 0.46 eV [AF]
0.0 eV; 11μB ; HLG: 0.58 eV [F]
1.03 eV; 0.05μB ; HLG: 0.35 eV [AF]
0.80 eV; 1.05μB ; HLG: 0.49 eV [AF]
0.0 eV; 14μB ; HLG: 0.66 eV [F]
0.0 eV; 15μB ; HLG: 0.23 eV [F]
0.0 eV; 14μB ; HLG: 0.66 eV [F]
0.74 eV; 7.05μB ; HLG: 0.46 eV [AF]
0.0 eV; 16μB ; HLG: 0.59 eV [F]
0.0 eV; 17μB ; HLG: 0.28 eV [F]
0.80 eV; 10μB ; HLG: 0.21 eV [AF]
0.71 eV; 11μB ; HLG: 0.16 eV [AF]
0.0 eV; 16μB ; HLG: 0.59 eV [F]
0.0 eV; 17μB ; HLG: 0.28 eV [F]
4
5
FIG. E2 continued..
7
1.15 eV; 2.73μB ; HLG: 0.53 eV [AF]
1.08eV; 3μB; HLG: 0.37 eV [AF]
0.0 eV; 16μB ; HLG: 0.59 eV [F]
0.17eV; 14.85μB; HLG: 0.09 eV [NC]
0.01eV; 19.03μB; HLG: 0.40 eV [NC]
0.14eV; 17.44μB; HLG: 0.25 eV [NC]
0.90 eV; 2μB ; HLG: 0.15 eV [AF]
0.67 eV; 1.73μB; HLG: 0.29 eV [AF]
0.0 eV; 20μB ; HLG: 0.41 eV [F]
0.0 eV; 19μB ; HLG: 0.43 eV [F]
1.0 eV; 2.02μB ; HLG: 0.26 eV [AF]
0.83 eV; 3μB ; HLG: 0.32 eV [AF]
6
7
FIG. E2 continued..
8
1.76 eV; 4μB ; HLG: 0.18 eV [AF]
1.24 eV; 3μB ; HLG: 0.30 eV [AF]
-
1.0 eV; 2.26 μB ; HLG: 0.26 eV [AF]
8
1.12 eV; 2.08μB ; HLG: 0.27 eV [AF]
0.0 eV; 21μB ; HLG: 0.37 eV [F]
0.0 eV; 24μB ; HLG: 0.39 eV [F]
0.46 eV; 11μB ; HLG: 0.26 eV [AF]
1.35 eV; 6.01μB ; HLG: 0.28 eV [AF]
0.46 eV; 11μB ; HLG: 0.26 eV [AF]
i.
ii.
i.
ii.
FIG. E2 continued..
9
i.
ii.
0.29eV; 15.42μB; HLG: 0.25 eV [NC]
0.46 eV; 11μB ; HLG: 0.26 eV [AF]
i. Input for Fe8O2 ii. Input for Fe8O2–
FIG. E2. The initial and final optimized ferro- (F), antiferro- (AF) and noncollinear (NC)
magnetic structures of the FenO2 and FenO2– clusters. The blue spheres are the iron atoms
while the red spheres represent oxygen atoms. The arrows indicate the direction of the
local spin moments.
10