The Mechanism Research of Collector and Hemimorphite

2014 ◽  
Vol 1073-1076 ◽  
pp. 2163-2167
Author(s):  
Kang Kang Li ◽  
Xiao Lin Zhang ◽  
Shi Ming Cao ◽  
Dian Wen Liu
Keyword(s):  
Zinc Oxide ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Adsorption Mechanism ◽  
Efficient Utilization ◽  
Functional Theory ◽  
X Ray ◽  
The Density Functional Theory ◽  
Mechanism Research ◽  
Drying Up

As the zinc minerals of easy separation drying up, efficient utilization of refractory zinc oxide ores is getting more and more attention, especially for siliceous zinc oxide ore is quite difficult to separate, and it is a challenge for worldwide mineral processing industry. This article mainly used the density functional theory and X-ray photoelectron spectroscopy to study the adsorption mechanism of amine collectors on hemimorphite, when the composite activator was working.

Ferromagnetic Cu3N Nanoparticles Demonstrated by X-ray Magnetic Circular Dichroism (XMCD) and the Density Functional Theory (DFT) Calculations

2020 ◽  
Vol 15 (12) ◽  
pp. 1494-1501
Author(s):  
Zhongxin Liao ◽  
Tongtong Wang ◽  
Yonggang Liu ◽  
Baorui Xia ◽  
Xingdong Jiang
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Density Functional ◽  
Magnetic Circular Dichroism ◽  
Room Temperature Ferromagnetism ◽  
Ferromagnetic Behavior ◽  
Functional Theory ◽  
X Ray ◽  
The Density Functional Theory ◽  
Circular Dichroïsm

In recent years, ferromagnetism induced by natural defects of nonmagnetic semiconductors has been widely investigated and expected to be applied in spintronics. On this basis, we report the ferromagnetic behavior of copper (I) nitride (Cu3N) nanoparticles. A robust room temperature ferromagnetism is found in Cu3N nanoparticles with the saturated magnetization of 4 memu/g (300 K). Based on the element-specific X-ray magnetic circular dichroism (XMCD) and the density functional theory (DFT) analysis, it is concluded that the ferromagnetism of Cu3N nanoparticles originate from the surface Cu vacancies. Moreover, by increasing the surface area of Cu3N, the variation of magnetism is realized, and the surface states related to ferromagnetism is further revealed.

scholarly journals Study on the adsorption mechanism of benzoylurea insecticides onto modified hyperbranched polysilicon materials

RSC Advances ◽  
2020 ◽  
Vol 10 (48) ◽  
pp. 28664-28673
Author(s):  
Chaoran Liu ◽  
Xiaodong Huang ◽  
Zilin Meng ◽  
Heng Qian ◽  
Xinya Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Adsorption Mechanism ◽  
Functional Theory ◽  
Adsorption Studies ◽  
The Density Functional Theory ◽  
Benzoylurea Insecticides ◽  
End Group

Several hyperbranched polysilicon with different end group modifications were prepared, and the adsorption mechanism of benzoylureas onto the obtained materials were investigated based on the density functional theory and adsorption studies.

Experimental and First-Principles Studies of the Band Alignment at the HfO2/4H-SiC (0001) Interface

2006 ◽  
Vol 527-529 ◽  
pp. 1071-1074 ◽  
Author(s):  
Carey M. Tanner ◽  
Jong Woo Choi ◽  
Jane P. Chang
Keyword(s):  
Conduction Band ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Atomic Layer ◽  
Band Alignment ◽  
Functional Theory ◽  
X Ray ◽  
Conduction Band Offset ◽  
Mos Devices ◽  
Layer Deposition

The electronic properties of HfO2 films on 4H-SiC were investigated to determine their suitability as high-κ dielectrics in SiC power MOS devices. The band alignment at the HfO2/4HSiC interface was determined by X-ray photoelectron spectroscopy (XPS) and supported by density functional theory (DFT) calculations. For the experimental study, HfO2 films were deposited on ntype 4H-SiC by atomic layer deposition (ALD). XPS analysis yielded valence and conduction band offsets of 1.69 eV and 0.75 eV, respectively. DFT predictions based on two monoclinic HfO2/4HSiC (0001) structures agree well with this result. The small conduction band offset suggests the potential need for further interface engineering and/or a buffer layer to minimize electron injection into the gate oxide.

scholarly journals Site preference and lattice relaxation around 4dand 5drefractory elements in Ni3Al

2016 ◽  
Vol 23 (1) ◽  
pp. 286-292 ◽  
Author(s):  
Ana Umićević ◽  
Heinz-Eberhard Mahnke ◽  
Jelena Belošević-Čavor ◽  
Božidar Cekić ◽  
Gerhard Schumacher ◽  
...  
Keyword(s):  
Density Functional ◽  
Lattice Relaxation ◽  
Site Preference ◽  
Functional Theory ◽  
X Ray ◽  
Refractory Elements ◽  
The Density Functional Theory ◽  
Ru Doping ◽  
X Ray Absorption ◽  
Theoretical Results

X-ray absorption spectroscopy is employed to investigate site preference and lattice relaxation around Mo, Ru, Hf, W and Re dopants in Ni3Al. The site occupation preference and the measured distances between the refractory elements as dopants and the nearest host atoms are compared with the results ofab initiocalculations within the density functional theory. Combined experimental and theoretical results indicate that Mo, Hf, W and Re atoms reside on the Al sublattice in Ni3Al, while Ru atoms occupy the Ni sublattice. A more pronounced lattice relaxation was detected in the case of Hf and Ru doping, with a strong outward relaxation of the nearest Ni and Al atoms.

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