Mechanistic Understanding of NO2 Dissociation on a Rutile TiO2 (110) Surface: An Electronic Structure Study

2020 ◽  
Vol 124 (16) ◽  
pp. 8786-8794
Author(s):  
S. Marutheeswaran ◽  
Shashi B. Mishra ◽  
Somnath C. Roy ◽  
B. R. K. Nanda
Keyword(s):  
Electronic Structure ◽  
Structure Study ◽  
Rutile Tio2 ◽  
Mechanistic Understanding

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Electronic Structure Study of Divanadium Complexes with Rigid Covalent Coordination: Potential Molecular Qubits with Slow Spin Relaxation

2021 ◽  
Author(s):  
Stephen Sproules
Keyword(s):  
Electronic Structure ◽  
Spin Relaxation ◽  
Ground State ◽  
Electronic Structures ◽  
Structure Study ◽  
Ligand Shell

The electronic structures of homovalent [V2(μ-S2)2(R2dtc)4] (R = Et, iBu) and mixed-valent [V2(μ-S2)2(R2dtc)4]+ are reported here. The soft-donor, eight-coordinate ligand shell combined with the fully delocalised ground state provides a...

Ferromagnetism Induced by Orbital Order in the Charge-Transfer InsulatorCs2AgF4: An Electronic Structure Study

2007 ◽  
Vol 99 (24) ◽  
Author(s):  
Deepa Kasinathan ◽  
Klaus Koepernik ◽  
Ulrike Nitzsche ◽  
Helge Rosner
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Structure Study ◽  
Orbital Order

Electronic structure study of growth species adsorption and reaction on cluster models for the diamond surface using LDA method

2003 ◽  
Vol 12 (12) ◽  
pp. 2169-2174 ◽  
Author(s):  
Xizhong An ◽  
Guoquan Liu ◽  
Fuzhong Wang ◽  
Shengxin Liu
Keyword(s):  
Electronic Structure ◽  
Structure Study ◽  
Cluster Models ◽  
Diamond Surface

An electronic structure study of single native defects in beta -SiC

1993 ◽  
Vol 5 (7) ◽  
pp. 891-898 ◽  
Author(s):  
Lu Wenchang ◽  
Zhang Kaiming ◽  
Xie Xide
Keyword(s):  
Electronic Structure ◽  
Structure Study ◽  
Native Defects

The effects of O deficiency on the electronic structure of rutile TiO2

2007 ◽  
Vol 68 (3) ◽  
pp. 324-330 ◽  
Author(s):  
Gunhild U. von Oertzen ◽  
Andrea R. Gerson
Keyword(s):  
Electronic Structure ◽  
Rutile Tio2

Electronic structure study of liquid germanium based on x-ray-absorption near-edge structure spectroscopy

1999 ◽  
Vol 59 (3) ◽  
pp. 1571-1574 ◽  
Author(s):  
Chenxi Li ◽  
Kunquan Lu ◽  
Yuren Wang ◽  
Kozaburo Tamura ◽  
Shinya Hosokawa ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Structure Study ◽  
Edge Structure ◽  
X Ray ◽  
X Ray Absorption
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