Springer | Physical Chemistry | February 2016 | ISBN-10: 3319278843 | 79 pages | pdf | 5.8 mb
Authors: Gutsev, G.L., Belay, K.G., Gutsev, L.G., Weatherford, C.A.
Takes a theoretical approach but references experimental data
Facilitates the understanding of oxidation processes of iron and corrosion
Related to a wide range of industrial applications
This brief is based on computations performed on unary neutral and charged iron clusters, binary iron clusters, and iron clusters interacting with carbon and oxygen atoms as well as with a number of diatomics and water. The author considers geometrical structure, thermodynamic stability and electronic properties which are compared with experimental data. Special attention is paid to the dependence of total spin magnetic moments of iron clusters on their size, charge and interactions with dopant and absorbed atoms. In the dopant case, species such as 3d-metal, 4d-metal, Al, and Gd atoms are considered. In the adsorption case interactions of carbon atoms with iron clusters as the initial stage of catalyzed carbon nanotube growth are presented. Interactions of iron clusters with oxygen atoms are presented and the superexchange mechanism is discussed. Of special interest is the tracking of changes due to the evolution from a few atoms to a nanocluster.
Number of Illustrations and Tables
Theoretical and Computational Chemistry
Industrial Chemistry / Chemical Engineering