caa a22 4500 465818447 CHVBK 20180323112129.0 cr unu---uuuuu 170327e19900101xx s 000 0 eng 10.1007/BF01114651 doi (NATIONALLICENCE)springer-10.1007/BF01114651 Semiempirical study of electronic and bonding properties of iron silicide clusters [Elektronische Daten] [Leonardo Rodríguez, Fernando Ruette, Germán Castro, Eduardo Ludeña, Antonio Hernández] Summary: Molecular orbital calculations of iron, silicon, and iron silicide clusters have been carried out using the UHF-MINDO/SR method. The nature of the bonding in these compounds has been investigated by analyzing the importance of bonding indexes and diatomic components of the total energy. It has been found that in iron silicide the strongest bond is formed between Fe-Si and that it arises mainly as the result ofsp-sp type orbital interactions. Althoughd orbitals show very little overlap withs-p orbitals, they do contribute significantly to bonding through electrostatic type diatomic interactions. By means of a detailed analysis ofsp, andd orbitals and total density of states (DOS) of Fe7Si7, Si7Fe7, Fe15, and Si17 clusters, the present calculations have permitted us to explain the origin of the iron silicide UPS experimental peaks. Springer-Verlag, 1990 MINDO/SR nationallicence Clusters nationallicence Iron silicide nationallicence Density of states nationallicence Bonding properties nationallicence Rodríguez Leonardo Departamento de Química, Universidad del Zulia, Maracaibo, Venezuela aut Ruette Fernando Laboratorio de Físico Química Teórica, Centro de Química, Instituto Venezolano de Investigaciones Científicas, Apdo. 21827, 1020-A, Caracas, Venezuela aut Castro Germán Departmento de Física, Universidad Central de Venezuela, Apdo. 2120, Caracas, Venezuela aut Ludeña Eduardo Laboratorio de Físico Química Teórica, Centro de Química, Instituto Venezolano de Investigaciones Científicas, Apdo. 21827, 1020-A, Caracas, Venezuela aut Hernández Antonio Departamento de Química, Universidad Simón Bolívar, Apdo. 89000, 1080-A, Caracas, Venezuela aut Theoretica chimica acta Springer-Verlag 77/1(1990-01-01), 39-56 0040-5744 77:1<39 1990 77 214 https://doi.org/10.1007/BF01114651 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF01114651 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Rodríguez Leonardo Departamento de Química, Universidad del Zulia, Maracaibo, Venezuela aut NATIONALLICENCE 700 1- Ruette Fernando Laboratorio de Físico Química Teórica, Centro de Química, Instituto Venezolano de Investigaciones Científicas, Apdo. 21827, 1020-A, Caracas, Venezuela aut NATIONALLICENCE 700 1- Castro Germán Departmento de Física, Universidad Central de Venezuela, Apdo. 2120, Caracas, Venezuela aut NATIONALLICENCE 700 1- Ludeña Eduardo Laboratorio de Físico Química Teórica, Centro de Química, Instituto Venezolano de Investigaciones Científicas, Apdo. 21827, 1020-A, Caracas, Venezuela aut NATIONALLICENCE 700 1- Hernández Antonio Departamento de Química, Universidad Simón Bolívar, Apdo. 89000, 1080-A, Caracas, Venezuela aut NATIONALLICENCE 773 0- Theoretica chimica acta Springer-Verlag 77/1(1990-01-01), 39-56 0040-5744 77:1<39 1990 77 214 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer