Spatial structure and electronic structure parameters of phenol and phenoxyl radicals from nonempirical calculations

1988 ◽  
Vol 37 (8) ◽  
pp. 1595-1599
Author(s):  
V. B. Luzhkov ◽  
A. S. Zyubin
Keyword(s):  
Electronic Structure ◽  
Spatial Structure ◽  
Structure Parameters ◽  
Phenoxyl Radicals ◽  
Nonempirical Calculations

scholarly journals Systematic trends in the electronic structure parameters of the4dtransition-metal oxidesSrMO3(M=Zr,Mo, Ru, and Rh)

2003 ◽  
Vol 67 (11) ◽  
Author(s):  
Y. S. Lee ◽  
J. S. Lee ◽  
T. W. Noh ◽  
Douck Young Byun ◽  
Kwang Soo Yoo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Structure Parameters

Electronic Structure of CdSe/CdXZn1-XS Core/Shell Quantum Dots

2011 ◽  
Vol 284-286 ◽  
pp. 2037-2040
Author(s):  
Guo Zhi Jia ◽  
Yun Feng Wang ◽  
Jiang Hong Yao
Keyword(s):  
Quantum Dots ◽  
Electronic Structure ◽  
Kinetic Energy ◽  
Electronic Structures ◽  
Band Offset ◽  
Core Shell ◽  
Structure Parameters ◽  
Transition Energies ◽  
Mass Approximation ◽  
Energy Band Offset

The electronic structures of CdSe/CdxZn1-xS core/shell quantum dots are investigated systematically using the effective-mass approximation method. The calculated results have shown that both of the electron and hole are completely localized at the range of core, which can be ascribed to the large energy band offset in valence band and conduction band. The carriers appear in the region of core or shell, which mainly depend on the competition between the kinetic energy and the potential energy in the heterostrucuture QDs. The transition energies can be widely tuned by the changing the structure parameters.

Theoretical Calculation of Electronic Structure and Mechanical Properties of Quenched Carbon Structural Steel

2013 ◽  
Vol 749 ◽  
pp. 528-534
Author(s):  
Yue Jun Sun ◽  
Si Nan Li ◽  
Hai Fang Shi ◽  
Zhi Yu Gao ◽  
Shao Bin Yang
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Theoretical Calculation ◽  
Structural Steel ◽  
Fatigue Property ◽  
Structure Parameters ◽  
Electron Theory ◽  
Empirical Electron Theory ◽  
Carbon Structural Steel ◽  
The Relationship

To investigate the fatigue property of carbon structural steel in theory, the microstructure and properties of quenched martensite must be studied in detail. In this paper, the electronic structure and mechanical properties of carbon structural steel in quenched state were calculated by the empirical electron theory of solids and molecules (EET). The relationship between electronic structure parameters and mechanical properties of martensite was investigated. The mechanical properties of quenched carbon structural steel were calculated theoretically, and the result of theoretical calculation is consistent with the experiment result.

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