Computational Studies of the Electronic Structures of Copper-Doped CdSe Nanocrystals: Oxidation States, Jahn–Teller Distortions, Vibronic Bandshapes, and Singlet–Triplet Splittings

2016 ◽  
Vol 120 (10) ◽  
pp. 5714-5723 ◽  
Author(s):  
Heidi D. Nelson ◽  
Xiaosong Li ◽  
Daniel R. Gamelin
Keyword(s):  
Electronic Structures ◽  
Oxidation States ◽  
Cdse Nanocrystals ◽  
Computational Studies ◽  
Jahn Teller

Oxidation States, Geometries, and Electronic Structures of Plutonium Tetroxide PuO4 Isomers: Is Octavalent Pu Viable?

2013 ◽  
Vol 52 (24) ◽  
pp. 14237-14245 ◽  
Author(s):  
Wei Huang ◽  
Wen-Hua Xu ◽  
Jing Su ◽  
W. H. E. Schwarz ◽  
Jun Li
Keyword(s):  
Electronic Structures ◽  
Oxidation States

Si2p Core Level Absorption and Photoemission Spectra of Porous Si

1992 ◽  
Vol 283 ◽  
Author(s):  
Hisao Nakashima ◽  
Koichi Inoue ◽  
Kenzo Maehashi
Keyword(s):  
Synchrotron Radiation ◽  
Electronic Structures ◽  
Energy Shift ◽  
Blue Shift ◽  
Photo Luminescence ◽  
High Energy ◽  
Core Level ◽  
Oxidation States ◽  
Porous Si ◽  
The Core

ABSTRACTSi2p core level absorption and photoemission spectra are taken for different porous Si layers using synchrotron radiation, toknow the electronic structures of porous Si. The core level absorption spectra show the high energy shift of the conduction band which correlates with the photo-luminescence blue shift. The oxidation states of porous Si are clarified from the photoemission spectra.

Spectral and energy transfer in Bi3+–Ren+ (n = 2, 3, 4) co-doped phosphors: extended optical applications

2018 ◽  
Vol 20 (17) ◽  
pp. 11516-11541 ◽  
Author(s):  
Junpeng Xue ◽  
Xiangfu Wang ◽  
Jung Hyun Jeong ◽  
Xiaohong Yan
Keyword(s):  
Energy Transfer ◽  
Electronic Structures ◽  
Electronic Configuration ◽  
Oxidation States ◽  
Optical Applications ◽  
Co Doped

Bismuth with [Xe]4f145d106s26p3 electronic configuration is considered as ‘a wonder metal’ due to its diverse oxidation states and multi-type electronic structures.

Electronic structures of CdSe nanocrystals — An X-ray absorption near-edge structure (XANES) investigation

2007 ◽  
Vol 85 (10) ◽  
pp. 756-760 ◽  
Author(s):  
Jigang Zhou ◽  
Xingtai Zhou ◽  
Xuhui Sun ◽  
Michael Murphy ◽  
Franziskus Heigl ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Quantum Confinement Effect ◽  
Chemical Properties ◽  
Trioctylphosphine Oxide ◽  
Cdse Nanocrystals ◽  
Edge Structure ◽  
X Ray ◽  
Vis Spectroscopy ◽  
Capping Ligands ◽  
X Ray Absorption

CdSe nanocrystals (NCs), capped with trioctylphosphine oxide and 1-octadecanamine, have been synthesized with colloidal methods. Both UV–vis absorption and photoluminescence spectra show that the prepared nanostructures exhibit a quantum confinement effect. X-ray absorption near–edge structure (XANES) at Se K-edge recorded in fluorescence yield mode have been carried out on these NCs, with different size and capping ligands to gain insight into how their electronic structures are affected by the NC size and chemical properties of the ligands. The results indicate that XANES are sensitive to both the NC size and the nature of the capping ligands. The whiteline intensity in XANES spectra can be related to the photoluminescence properties of these NCs.Key words: CdSe nanocrystals, capping ligands, X-ray absorption near-edge structure, UV–vis spectroscopy, photoluminescence.

Vacancy induced Jahn–Teller distortion in silicon and its influence to the electronic structure

2015 ◽  
Vol 29 (24) ◽  
pp. 1550136
Author(s):  
Shuying Zhong ◽  
Xueling Lei ◽  
Lang Zhou
Keyword(s):  
Electronic Structure ◽  
Charge Density ◽  
First Principles ◽  
Electronic Structures ◽  
Crystalline Silicon ◽  
First Principles Calculations ◽  
Teller Distortion ◽  
Jahn Teller ◽  
The Difference ◽  
Jahn Teller Distortion

Atomic and electronic structures of monovacancy (V1), divacancy (V2) and ring hexavacancy (V6) in crystalline silicon are studied using first-principles calculations in periodic supercells. Our results show that the V6 defect is the most stable among V1, V2 and V6 defects, and the V2-RB structure is a little more stable than the V2-LP structure due to lower vacancy formation energy. Furthermore, it is found that both V1 and V2 undergo the Jahn–Teller (JT) distortion while V6 does not. As a result, V1 and V2 have deep levels in the gap which mainly come from the neighboring atoms to vacancy. V6 has tailing bands in the gap, and so has a more stable electronic structure than V1 and V2. In addition, the JT distortion also reflects in the band decomposed charge density and the difference charge density.

ReducedN-Alkyl Substituted Bis(imino)pyridine Cobalt Complexes: Molecular and Electronic Structures for Compounds Varying by Three Oxidation States

2010 ◽  
Vol 49 (13) ◽  
pp. 6110-6123 ◽  
Author(s):  
Amanda C. Bowman ◽  
Carsten Milsmann ◽  
Eckhard Bill ◽  
Emil Lobkovsky ◽  
Thomas Weyhermüller ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Cobalt Complexes ◽  
Oxidation States

scholarly journals A computational analysis of the apparent nido vs. hypho conflict: are we dealing with six- or eight-vertex open-face diheteroboranes?

2015 ◽  
Vol 44 (26) ◽  
pp. 11819-11826 ◽  
Author(s):  
João Pedro F. Nunes ◽  
Josef Holub ◽  
David W. H. Rankin ◽  
Derek A. Wann ◽  
Drahomír Hnyk
Keyword(s):  
Electronic Structures ◽  
Computational Analysis ◽  
Computational Studies ◽  
Open Face

Computational studies have been undertaken to investigate the electronic structures of six hetero-substituted borane cages, concluding that hypho-7,8-[S2B6H9]− is the only true hypho species in this series.

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