caa a22 4500 469039027 CHVBK 20180323132804.0 cr unu---uuuuu 170328e19920101xx s 000 0 eng 10.1007/BF01045292 doi (NATIONALLICENCE)springer-10.1007/BF01045292 Jenichen Arndt Central Institute of Isotope and Radiation Research, D-O-7050, Leipzig, Federal Republic of Germany aut Ab initio calculations of silicon-halogen-silicon double bridges [Elektronische Daten] [Arndt Jenichen] Ab-Initio-Berechnungen von Silizium-Halogen-Silizium-Doppelbrücken Summary: Structure and stability of molecular clusters modelling halogen (F, Cl) double bridges between silicon atoms, H3SiF2SiH3 (1), H3SiF2SiF3 (2), H3SiCl2SiH3 (3), and H3SiCl2 SiCl3 (4), have been investigated by an ab initio pseudopotential method. Asymmetrical bridges Si-X...Si with one strong Si-X bond and one weak Si...X bonding interaction (X=F, Cl) result from the geometry optimization using the LP-31 G basis set. Dissociation energy calculations using the MP2/LP-31G*//LP-31G procedure and considering the basis set superposition error provide a decrease of stability of the structures in the order2>4>3>1. The results are discussed with respect to formation and decomposition of halogenated reaction overlayers formed during the etching of silicon by halogen atoms. Springer-Verlag, 1992 Silicon nationallicence Fluorine nationallicence Chlorine nationallicence Etching nationallicence Cluster model nationallicence Ab initio method nationallicence Monatshefte für Chemie / Chemical Monthly Springer-Verlag 123/1-2(1992-01-01), 17-24 0026-9247 123:1-2<17 1992 123 706 https://doi.org/10.1007/BF01045292 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF01045292 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Jenichen Arndt Central Institute of Isotope and Radiation Research, D-O-7050, Leipzig, Federal Republic of Germany aut NATIONALLICENCE 773 0- Monatshefte für Chemie / Chemical Monthly Springer-Verlag 123/1-2(1992-01-01), 17-24 0026-9247 123:1-2<17 1992 123 706 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer