Structural Properties and Chemical Ordering in Hydrogenated Silicon-Carbon Alloys

Autor:	Renato Colle, Krassimir K. Stavrev
Rok vydání:	1995
Předmět:	Silicon Hydrogen Chemistry chemistry.chemical_element Condensed Matter Physics Electronic Optical and Magnetic Materials Inorganic Chemistry Crystallography Materials Chemistry Ceramics and Composites Cluster (physics) Physical chemistry Physical and Theoretical Chemistry Carbon
Zdroj:	Journal of Solid State Chemistry. 117:427-431
ISSN:	0022-4596
DOI:	10.1006/jssc.1995.1298
Popis:	Hydrogenated silicon-carbon alloys (Si 1- x C x :H) are studied in a cluster approach using the modified neglect of differential overlap method (MNDO-PM3). Full geometry optimizations have been performed on clusters consisting of 66 Si atoms partially replaced by C atoms in the presence of interstitial hydrogen. The resulting geometries are analyzed with respect to structural properties. The results obtained are in good agreement with the experimental data and support the idea of chemical ordering in these systems.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::ddda8caeeeb3c2e8cb408e691ed361e8 https://doi.org/10.1006/jssc.1995.1298 Zobrazit plný text záznamu Full Text from ScienceDirect