Wydział Chemii

Sławomir Berski

G. L. Gutsev

M. D. Mochena

Juan Andrés

2004

Journal of Physical Chemistry A

108

6025-6031

10.1021/jp0487814

Naukowa

Angielski

Artykuł

Topological analysis of the electron localization function (ELF) in the ground-state Fe₄ cluster reveals different regions of valence electron localization in terms of monosynaptic V(Fe_i), disynaptic V(Fe_i,Fe_j), trisynaptic V(Fe_i,Fe_j,Fe_k), and tetrasynaptic V(Fe₁,Fe₂,Fe₃,Fe₄) bonding valence attractors and basins. The degree of electron localization is found to be smaller than in a homogeneous electron gas with η(r) ≤ 0.490. A relative fluctuation of the electron density in the valence basins ranges between 0.83 and 0.96, which indicates a rather substantial delocalization of the electron density. Approximately three valence α-electrons are localized at each iron core C(Fe_i=1,4) while two α-electrons, i.e., 0.5 e per one atom, are delocalized over the cluster. The valence electrons show a trend toward localization between iron sites and in the proximity of triangular faces of the cluster with the basin population of one electron. Metallic bonds in Fe₄ may be characterized as partially covalent and highly delocalized both spatially and electronically, which is reflected by a large number of local maxima and relatively large fluctuations, respectively.

Electron density, Quantum mechanics, Molecular orbitals, Cluster chemistry, Electrical properties

https://doi.org/10.1021/jp0487814

https://www.acs.org/content/acs/en.html