TY - JOUR
T1 - The instability of states with full electron (hole) delocalisation in mixed-valence Fe 4 S 4 clusters. the role of symmetry distortions
AU - Coropceanu, Veaceslav
AU - Meier, Christian
AU - Trautwein, Alfred X.
PY - 2000/6/9
Y1 - 2000/6/9
N2 - The electronic states and patterns of delocalisation of [Fe4S4]3+ and [Fe4S4]1+ clusters as function of their topology are studied. It is shown that the states with equal charge distribution over the whole cluster are unstable. Already minor deviations from high cluster symmetry favour pair delocalisation of the 'excess' electron (hole). However, when two or more channels for delocalisation are nearly equivalent also other patterns of delocalisation are possible. The effect of delocalisation is different with respect to the sign of transfer parameters and exhibits different trends for the [Fe4S4]3+ and [Fe4S4]1+ clusters.
AB - The electronic states and patterns of delocalisation of [Fe4S4]3+ and [Fe4S4]1+ clusters as function of their topology are studied. It is shown that the states with equal charge distribution over the whole cluster are unstable. Already minor deviations from high cluster symmetry favour pair delocalisation of the 'excess' electron (hole). However, when two or more channels for delocalisation are nearly equivalent also other patterns of delocalisation are possible. The effect of delocalisation is different with respect to the sign of transfer parameters and exhibits different trends for the [Fe4S4]3+ and [Fe4S4]1+ clusters.
UR - http://www.scopus.com/inward/record.url?scp=0043141496&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(00)00502-9
DO - 10.1016/S0009-2614(00)00502-9
M3 - Journal articles
AN - SCOPUS:0043141496
SN - 0009-2614
VL - 323
SP - 14
EP - 20
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -