Metal-oxide/GaN based NO2 Gas detection at room temperature: an experimental and density functional theory investigation

2020 ◽  
Author(s):  
Md Ashfaque Hossain Khan ◽  
Brian Thomson ◽  
Abhishek Motayed ◽  
Qiliang Li ◽  
Mulpuri V. Rao
Keyword(s):  
Density Functional Theory ◽  
Metal Oxide ◽  
Density Functional ◽  
Room Temperature ◽  
Gas Detection ◽  
Functional Theory

Twisted Push - Pull Ethylenes

2008 ◽  
Vol 61 (10) ◽  
pp. 805 ◽  
Author(s):  
Rakesh Naduvile Veedu ◽  
Paul V. Bernhardt ◽  
Rainer Koch ◽  
Curt Wentrup
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Room Temperature ◽  
Dihedral Angles ◽  
Functional Theory ◽  
Activation Barriers ◽  
Rapid Rotation ◽  
X Ray ◽  
X Ray Crystallography ◽  
Calculated Activation

As determined by X-ray crystallography, Meldrum’s acid derivatives 5, 6, and 8 feature dihedral angles around the central C5=C7 double bond of 14–35°, whereas for the anion 9 this angle is 90°. Density functional theory and MP2 calculations are in agreement with the experimental X-ray data for compounds 5–8, but for anion 9 an angle of only ~65° is predicted. It is concluded that a part of the torsion is due to packing forces in the crystal. It is further concluded that these molecules undergo rapid rotation about the central CC bonds at room temperature (calculated activation barriers 5–14 kcal mol–1).

The Local Structure and I-V Characteristics of Chromium Doped Semiconducting Boron Carbide

2011 ◽  
Vol 1307 ◽  
Author(s):  
Jing Liu ◽  
P. A. Dowben ◽  
Guangfu Luo ◽  
Wai-Ning Mei ◽  
Anil Kumar Rajapitamahuni ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Boron Carbide ◽  
Local Structure ◽  
Density Functional ◽  
Room Temperature ◽  
Magnetic Ordering ◽  
Computational Results ◽  
Functional Theory ◽  
Spin Configuration ◽  
Current Voltage

ABSTRACTThe local spin configuration and band structure of chromium doped boron carbide calculated by density functional theory suggests local magnetic ordering. While the long range dopant position appears random in the boron carbide semiconductor, the local position and initial empirical/computational results suggest the promise of large magneto-resistive effects. The chromium doped boron carbide thin films, fabricated by boron carbide-chromium co-deposition, were studied by current-voltage (I-V) characteristics measurements. The results provide some reason to believe that magneto-resistive effects are indeed present at room temperature.

A comparative study of small 3d-metal oxide (FeO)n, (CoO)n, and (NiO)n clusters

2016 ◽  
Vol 18 (40) ◽  
pp. 27858-27867 ◽  
Author(s):  
G. L. Gutsev ◽  
K. G. Belay ◽  
K. V. Bozhenko ◽  
L. G. Gutsev ◽  
B. R. Ramachandran
Keyword(s):  
Density Functional Theory ◽  
Metal Oxide ◽  
Comparative Study ◽  
Electronic Structures ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Metal Oxide Clusters ◽  
Generalized Gradient Approximation

Geometrical and electronic structures of the 3d-metal oxide clusters (FeO)n, (CoO)n, and (NiO)n are computed using density functional theory with the generalized gradient approximation in the range of 1 ≤ n ≤ 10.

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