Substituent effects on electronic structure and spectral property of Zn(II) complexes based on the OONX ligands: DFT and TDDFT theoretical studies

2014 ◽  
Vol 192 ◽  
pp. 7-12
Author(s):  
Xiaohan Yu ◽  
Yanxin Zhang ◽  
Jinglai Zhang ◽  
Hongqing He ◽  
Li Wang
Keyword(s):  
Electronic Structure ◽  
Spectral Property ◽  
Substituent Effects ◽  
Theoretical Studies

Theoretical Studies of the Electronic Structure of Compounds of the Actinide Elements

2007 ◽  
pp. 1893-2012 ◽  
Author(s):  
Nikolas Kaltsoyannis ◽  
P. Jeffrey Hay ◽  
Jun Li ◽  
Jean-Philippe Blaudeau ◽  
Bruce E. Bursten
Keyword(s):  
Electronic Structure ◽  
Theoretical Studies ◽  
Actinide Elements

Charge - Ordered Manganeese Oxide Studied By Ω - Filter - Angular Resolved EELS

2001 ◽  
Vol 7 (S2) ◽  
pp. 1146-1147
Author(s):  
Y. Murooka ◽  
N. Tanaka ◽  
M. Hibino ◽  
K. Tsuda ◽  
M. Tanaka
Keyword(s):  
Electronic Structure ◽  
Colossal Magnetoresistance ◽  
Manganese Oxides ◽  
Charge Ordering ◽  
Nanometer Scale ◽  
Theoretical Studies ◽  
Optical Responses ◽  
Column Type ◽  
Valence Electrons ◽  
Electron Energy Loss

Despite of the intensive studies, Colossal Magnetoresistance (CMR) phenomena occurring in manganese oxides is still not fully understood. Theoretical studies based on an ordered crystal phase such as the charge-ordering (CO) phase have shown some successes in reproducing experimental evidences. Recently it was, however, shown that such a CO phase included giant clusters which were as large as 100 nm. This indicates the importance of the nanometer-scale information about the electronic structure to understand the CO. La0.5Sr1.5MnO4 is one of the oxides under intense investigations. in the CO phase, the eg valence electrons were found to be ordered at Mn sites. The optical responses of the CO clusters, however, has not been studied. in this study we have attempted to obtain such information from CO clusters in La0.5Sr1.5MnO4 by angular-resolved electron-energy-loss-spectroscopy (EELS) using an in-column type Ω-spectrometer.

The electronic structure of a diarsaallene –AsCAs– and a phosphaarsaallene –PCAs–: UV photoelectron spectroscopy and theoretical studies

2004 ◽  
Vol 690 (1-3) ◽  
pp. 53-61 ◽  
Author(s):  
Karinne Miqueu ◽  
Jean-Marc Sotiropoulos ◽  
Patrick Baylère ◽  
Sylvie Joantéguy ◽  
Geneviève Pfister-Guillouzo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Photoelectron Spectroscopy ◽  
Theoretical Studies ◽  
Uv Photoelectron Spectroscopy
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