scholarly journals Density functional theory studies of (TiO2)12 quantum ring and its electronic properties when doped with transition metal compounds

2015 ◽  
Vol 64 (7) ◽  
pp. 077102
Author(s):  
Yang Zhen-Qing ◽  
Bai Xiao-Hui ◽  
Shao Chang-Jin
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Electronic Properties ◽  
Density Functional ◽  
Transition Metal Compounds ◽  
Quantum Ring ◽  
Functional Theory ◽  
Metal Compounds

scholarly journals Tuning the electronic properties of transition-metal trichalcogenides via tensile strain

Nanoscale ◽  
2015 ◽  
Vol 7 (37) ◽  
pp. 15385-15391 ◽  
Author(s):  
Ming Li ◽  
Jun Dai ◽  
Xiao Cheng Zeng
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Tensile Strain ◽  
Two Dimensional ◽  
Functional Theory ◽  
Comprehensive Study

A comprehensive study of the effect of tensile strain (ε = 0% to 8%) on the electronic structures of two-dimensional (2D) transition-metal trichalcogenide (TMTC) monolayers MX3 (M = Ti, Zr, Hf, Nb; X = S, Se Te) is performed on the basis of density functional theory (DFT) computation.

scholarly journals Charge-transfer excited states in phosphorescent organo-transition metal compounds: a difficult case for time dependent density functional theory?

RSC Advances ◽  
2015 ◽  
Vol 5 (78) ◽  
pp. 63318-63329 ◽  
Author(s):  
Thomas A. Niehaus ◽  
Thomas Hofbeck ◽  
Hartmut Yersin
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Transition Metal ◽  
Excited States ◽  
Density Functional ◽  
Time Dependent ◽  
Difficult Case ◽  
Functional Theory ◽  
Metal Compounds ◽  
Dependent Density

A series of 17 platinum(ii) and iridium(iii) complexes have been investigated theoretically and experimentally to elucidate the charge-transfer character in emission from the lowest triplet state. TDDFT is found to be surprisingly accurate.

Electronic properties of double-atom catalysts for electrocatalytic oxygen evolution reaction in alkaline: A DFT study

Nanoscale ◽  
2021 ◽  
Author(s):  
Chunhua Yang ◽  
Yang Wu ◽  
Yuxiu Wang ◽  
He-Na Zhang ◽  
Liang-Hui Zhu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Electronic Properties ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Metal Atoms ◽  
Transition Metal Atoms

In alkaline, the electrocatalytic oxygen evolution reaction (OER) of dual transition metal atoms (2TM) nitrogen-decorated graphene as double-atom catalysts (DACs) has received special attention. Here, using density functional theory (DFT)...

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