Title of article :
A computational study into the (tetrahedral) distortion of TX2 α-quartz materials: The effect of changing the chemical composition away from SiO2
Author/Authors :
Martijn A. Zwijnenburg، نويسنده , , Robert Huenerbein، نويسنده , , Robert G. Bell، نويسنده , , Furio Cora، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2006
Pages :
8
From page :
3429
To page :
3436
Abstract :
We report a periodic density functional study into the tetrahedral distortion of a range of quartz-like TX2 materials. The total tetrahedral distortion and its most sizable contribution, the angular part (angular tetrahedral distortion), are found to be strongly dependent on the chemical composition and to increase in the order of BeF2
Keywords :
Quartz , Zeolite , Silica , Chalcogenide , distortion , Tetrahedral distortion , Hypothetical frameworks , DFT , Germania
Journal title :
JOURNAL OF SOLID STATE CHEMISTRY
Serial Year :
2006
Journal title :
JOURNAL OF SOLID STATE CHEMISTRY
Record number :
1332377
Link To Document :
