Magnetism of the endohedral metallofullerenesM@C82(M=Gd,Dy)and the corresponding nanoscale peapods: Synchrotron soft x-ray magnetic circular dichroism and density-functional theory calculations

2007 ◽  
Vol 76 (17) ◽  
Author(s):  
R. Kitaura ◽  
H. Okimoto ◽  
H. Shinohara ◽  
T. Nakamura ◽  
H. Osawa
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Density Functional ◽  
Magnetic Circular Dichroism ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray ◽  
Circular Dichroïsm

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 Vibrational Circular Dichroism Absolute Configuration of 9,12-Cyclomulin-13-ol, a Diterpene from Azorella and Laretia Species

2015 ◽  
Vol 10 (8) ◽  
pp. 1934578X1501000
Author(s):  
Marcelo A. Muñoz ◽  
Aurelio San-Martín ◽  
Pedro Joseph-Nathan
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Absolute Configuration ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vibrational Circular Dichroism ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Circular Dichroïsm

The absolute configuration of the diterpenoid 9,12-cyclomulin-13-ol (1), a constituent of Azorella and Laretia species, has been established by vibrational circular dichroism spectroscopy in combination with density functional theory calculations. The obtained normal diterpene absolute configuration confirms that of azorellanol (2), which was determined by single crystal X-ray diffraction.

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