Electronic Structures and Absorption Spectra of Linkage Isomers of Trithiocyanato (4,4‘,4‘ ‘-Tricarboxy-2,2‘:6,2‘ ‘-terpyridine) Ruthenium(II) Complexes:  A DFT Study

2006 ◽  
Vol 45 (19) ◽  
pp. 7600-7611 ◽  
Author(s):  
Sutapa Ghosh ◽  
G. Krishna Chaitanya ◽  
K. Bhanuprakash ◽  
Md. K. Nazeeruddin ◽  
M. Grätzel ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Electronic Structures ◽  
Dft Study ◽  
Linkage Isomers

scholarly journals Electronic Properties of Triangle Molybdenum Disulfide (MoS2) Clusters with Different Sizes and Edges

Molecules ◽  
2021 ◽  
Vol 26 (4) ◽  
pp. 1157
Author(s):  
Songsong Wang ◽  
Changliang Han ◽  
Liuqi Ye ◽  
Guiling Zhang ◽  
Yangyang Hu ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Electronic Properties ◽  
Absorption Spectra ◽  
Molecular Orbital ◽  
Electronic Structures ◽  
Edge States ◽  
Frontier Orbitals ◽  
Edge Structure ◽  
Highest Occupied Molecular Orbital ◽  
Lowest Unoccupied Molecular Orbital

The electronic structures and transition properties of three types of triangle MoS2 clusters, A (Mo edge passivated with two S atoms), B (Mo edge passivated with one S atom), and C (S edge) have been explored using quantum chemistry methods. The highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gap of B and C is larger than that of A, due to the absence of the dangling of edge S atoms. The frontier orbitals (FMOs) of A can be divided into two categories, edge states from S3p at the edge and hybrid states of Mo4d and S3p covering the whole cluster. Due to edge/corner states appearing in the FMOs of triangle MoS2 clusters, their absorption spectra show unique characteristics along with the edge structure and size.

DFT Investigation of Substitution Effects on the Electronic Properties of Perylene Bisimides Derivatives

2014 ◽  
Vol 513-517 ◽  
pp. 347-350
Author(s):  
Bo Wei Chen ◽  
Ye Wei Xu ◽  
Lin Zhang
Keyword(s):  
Electronic Structure ◽  
Electronic Properties ◽  
Absorption Spectra ◽  
Electronic Structures ◽  
Semiconductor Materials ◽  
Substitution Effects ◽  
Density Functions ◽  
Computational Results ◽  
Good Accordance ◽  
Perylene Bisimides

Perylene Bisimides Derivatives (PBIs) are typical semiconductor materials. The electronic structures of PBIs were successfully investigated by density functions theory (DFT). The computational results were in the good accordance with the experimental UV-vis spectra. Additionally, the electronic structure and the variational UV-vis absorption spectra of PBIs were explained.

Computer Simulation of the Electronic Structures and Absorption Spectra for a KMgF 3 Crystal Containing a Potassium Vacancy

2011 ◽  
Vol 28 (3) ◽  
pp. 036106 ◽  
Author(s):  
Fang Cheng ◽  
Ting-Yu Liu ◽  
Qi-Ren Zhang ◽  
Hai-Ling Qiao ◽  
Xiu-Wen Zhou
Keyword(s):  
Computer Simulation ◽  
Absorption Spectra ◽  
Electronic Structures

Different electronic structures and spectroscopic properties of cationic [M(ppy)2(N∧N)]+ (M = Rh, Ir; N∧N = Hcmbpy, H2dcbpy), a DFT study

2009 ◽  
Vol 11 (29) ◽  
pp. 6051 ◽  
Author(s):  
Xiao-Na Li ◽  
Zhi-Jian Wu ◽  
Hong-Jie Zhang ◽  
Xiao-Juan Liu ◽  
Liang Zhou ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Spectroscopic Properties ◽  
Dft Study

Stability, Infrared Spectra and Electronic Structures of (ZrO2)n(n=3-6) Clusters: DFT Study

2011 ◽  
Vol 29 (1) ◽  
pp. 13-20 ◽  
Author(s):  
Rui Jin ◽  
Yonghong Zhang ◽  
Shiping Huang ◽  
Peng Wang ◽  
Pinghui Tian
Keyword(s):  
Infrared Spectra ◽  
Electronic Structures ◽  
Dft Study
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