Highly sensitive hybrid nanofiber-based room-temperature CO sensors: Experiments and density functional theory simulations

Nano Research ◽  
2017 ◽  
Vol 11 (2) ◽  
pp. 1029-1037 ◽  
Author(s):  
Lili Wang ◽  
Ruiqing Chai ◽  
Zheng Lou ◽  
Guozhen Shen
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Room Temperature ◽  
Functional Theory ◽  
Highly Sensitive ◽  
Hybrid Nanofiber

Ca12O12 nanocluster as highly sensitive material for the detection of hazardous mustard gas: Density-functional theory

2021 ◽  
pp. 109174
Author(s):  
Rudi Kartika ◽  
Forat H. Alsultany ◽  
Abduladheem Turki Jalil ◽  
Mustafa Z. Mahmoud ◽  
Mohammed N. Fenjan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Mustard Gas ◽  
Sensitive Material ◽  
Functional Theory ◽  
Gas Density ◽  
Highly Sensitive

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.

scholarly journals Terahertz Absorption Spectroscopy of Benzamide, Acrylamide, Caprolactam, Salicylamide, and Sulfanilamide in the Solid State

2014 ◽  
Vol 2014 ◽  
pp. 1-9 ◽  
Author(s):  
Ye Jiang ◽  
Fengshan Zhou ◽  
Xiaodong Wen ◽  
Limin Yang ◽  
Guozhong Zhao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Absorption Spectra ◽  
Density Functional ◽  
Room Temperature ◽  
Solid Phase ◽  
Absorption Bands ◽  
Functional Theory ◽  
Terahertz Absorption ◽  
Thz Absorption

Terahertz (THz) absorption spectra of the similarly structured molecules with amide groups including benzamide, acrylamide, caprolactam, salicylamide, and sulfanilamide in the solid phase at room temperature and 7.8 K for salicylamide are reported and compared to infrared vibrational spectral calculations using density functional theory. The results of THz absorption spectra show that the molecules have characteristic bands in the region of 0.2–2.6 THz (~7–87 cm−1). THz technique can be used to distinguish different molecules with amide groups. In the THz region benzamide has three bands at 0.83, 1.63, and 1.73 THz; the bands are located at 1.44 and 2.00 THz for acrylamide; the bands at 1.24, 1.66 and 2.12 THz are observed for caprolactam. The absorption bands are located at 1.44, 1.63, and 2.39 THz at room temperature, and at 1.22, 1.46, 1.66, and 2.41 THz at low temperature for salicylamide. The bands at 1.63, 1.78, 2.00, and 2.20 THz appear for sulfanilamide. These bands in the THz region may be related to torsion, rocking, wagging, and other modes of different groups in the molecules.

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