Ab initiocalculations of electronic structures, polarizabilities, Raman and infrared spectra, optical gaps, and absorption spectra ofM@Si16(M=Tiand Zr) clusters

2003 ◽  
Vol 68 (15) ◽  
Author(s):  
Vijay Kumar ◽  
Tina M. Briere ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Absorption Spectra ◽  
Infrared Spectra ◽  
Electronic Structures

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

Some studies in inorganic complexes. XXV. Cobalt(II) and nickel(II) complexes of 2-Acetamidopyridine and 2-Aminomethyl-6-rnethylpyridine, and the cobalt(II) complex of 2-Methylpyridine-6-carboxylic acid

1969 ◽  
Vol 22 (9) ◽  
pp. 1841 ◽  
Author(s):  
KH Shaw ◽  
GJ Sutton
Keyword(s):  
Magnetic Properties ◽  
Carboxylic Acid ◽  
Absorption Spectra ◽  
Infrared Spectra ◽  
Reflectance Spectra ◽  
Inorganic Complexes

Complexes of cobalt(II) and nickel(II) with the ligands 2- acetamidopyridine (acpy) and 2-aminomethyl-6-methylpyridine (mepic) have been prepared and studied. They included [Co(acpy)2X2], [Co(mepic)2X2], [Ni(acpy)2X2], and [Ni-(mepic)2X2], in which X is Cl, Br, I, or NCS; [Co(acpy)2(NO3)2], [Co(mepic)2(NO3)2], [Ni(acpy)2(NO3)2], [Ni(mepic)3NO3]NO3, [Co(acpy)3](ClO4)2, [Co(mepic)3](ClO4)2, [Co(mepic)3](CoCl4), [Ni(acpy)2(H2O)2](ClO4)2, and [Ni(mepic)2(H2O)2](ClO4)2. The inner complex of 2-methylpyridine-6- carboxylic acid [Co(mepiac)2,2H2O)] was also isolated. In all cases, the magnetic properties, conductances, reflectance spectra, absorption spectra, and infrared spectra are in agreement with the concept that they are spin-free, six-coordinate octahedral complexes. The substance [Ni(mepic)2NO3]NO3 contains both bidentate and ionic nitrate.

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

SYNTHESES AND ABSORPTION SPECTRA OF 2-SUBSTITUTED-3-HYDROXY-5-PYRAZOLONES: 4-n-HEXYL-5-PYRAZOLONES-4-C14

1954 ◽  
Vol 32 (9) ◽  
pp. 823-838 ◽  
Author(s):  
Paul E. Gagnon ◽  
Jean L. Boivin ◽  
Roderick MacDonald ◽  
Leo Yaffe
Keyword(s):  
Absorption Spectra ◽  
Infrared Spectra ◽  
Alkaline Solution ◽  
Diethyl Malonate ◽  
Ultraviolet Absorption ◽  
Methyl Ethyl ◽  
Specific Activities

2-Monosubstituted-3-hydroxy-5-pyrazolones were prepared from diethyl malonate itself and diethyl malonates monosubstituted with methyl, ethyl, propyl, butyl, amyl, hexyl, heptyl, and benzyl groups by condensation of the esters with o-, m-, and p-chlorophenylhydrazines, and n-hexylhydrazine. By using diethyl n-hexyl malonate-2-C14 and o-, m-, and p-chlorophenylhydrazines, and n-hexylhydrazine as starting materials the corresponding pyrazolones labelled with C14 were obtained. Their specific activities were 7.0, 8.8, 9.0, and 8.8 µc./gm. respectively. Ultraviolet absorption spectra were determined in neutral and alkaline solution and the infrared spectra were also obtained. From the data it was possible to ascribe the tautomeric structures best suited for the compounds.

Actinide–Silicon Multiradical Bonding: Infrared Spectra and Electronic Structures of the Si(μ-X)AnF3 (An = Th, U; X = H, F) Molecules

2014 ◽  
Vol 136 (4) ◽  
pp. 1427-1437 ◽  
Author(s):  
Han-Shi Hu ◽  
Fan Wei ◽  
Xuefeng Wang ◽  
Lester Andrews ◽  
Jun Li
Keyword(s):  
Infrared Spectra ◽  
Electronic Structures
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