University of PardubiceFaculty of Chemical Technology

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Structure of glassy GaGeTe studied by ab-initio molecular modeling: Ga atoms location

Authors: Voleská Iva | Akola Jaakko | Wágner Tomáš

Year: 2012

Type of publication: ostatní do riv

Page from-to: nestránkováno

Titles:

Language	Name	Abstract	Keywords
cze	Structure of glassy GaGeTe studied by ab-initio molecular modeling: Ga atoms location	GaGeTe7 amorphous material was studied. The amorphous model is formed by cycles bonded by chains which was analyzed on the ab-initio calculations basis. DFT level with PBE-sol exchange-corelation function was used for the calculations of big model (216 or 540 atoms). Small clusters (up to 30 atoms) were calculated with PBE exchange-corelation functional and DGDZVP basis set on Gausian 09 code.	chalkogenidové sklo; molekulární modelování; DFT; PBE
eng	Structure of glassy GaGeTe studied by ab-initio molecular modeling: Ga atoms location	GaGeTe7 amorphous material was studied. The amorphous model is formed by cycles bonded by chains which was analyzed on the ab-initio calculations basis. DFT level with PBE-sol exchange-corelation function was used for the calculations of big model (216 or 540 atoms). Small clusters (up to 30 atoms) were calculated with PBE exchange-corelation functional and DGDZVP basis set on Gausian 09 code.	chalcogenide glass; molecular modeling; DFT; PBE