Electronic structure of SiO[sub 2]: Charge redistribution contributions to the dynamic dipoles/effective charges of the infrared active normal modes

2002 ◽  
Vol 20 (4) ◽  
pp. 1710 ◽  
Author(s):  
J. L. Whitten ◽  
Y. Zhang ◽  
M. Menon ◽  
G. Lucovsky
Keyword(s):  
Electronic Structure ◽  
Normal Modes ◽  
Charge Redistribution ◽  
Effective Charges

Impact of Fluorination and Chlorination on the Electronic Structure, Topology and in-Plane Ring Normal Modes of Pyridine

2021 ◽  
Author(s):  
Enrico Benassi ◽  
Tamara Vaganova ◽  
Evgenij V Malykhin ◽  
Haiyan Fan
Keyword(s):  
Raman Spectroscopy ◽  
Electronic Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Normal Modes ◽  
Ir And Raman Spectroscopy ◽  
Structure Topology ◽  
Ft Ir ◽  
Ir And Raman

Seven partially and fully fluorinated/chlorinated pyridines were investigated by means of FT-IR and Raman spectroscopy combined with quantum chemical calculations with the main aim to detect how the nature and...

Dependence of the normal modes on the electronic structure of various phases of ice as calculated by ab initio methods

2003 ◽  
Vol 81 (1-2) ◽  
pp. 225-231 ◽  
Author(s):  
S Jenkins ◽  
S R Kirk ◽  
A S Côté ◽  
D K Ross ◽  
I Morrison
Keyword(s):  
Electronic Structure ◽  
Density Distribution ◽  
Charge Density ◽  
Ab Initio ◽  
Normal Modes ◽  
Cost Effective ◽  
Ab Initio Methods ◽  
Charge Density Distribution ◽  
The Creation

The charge-density distribution in various phases of ice is used to explore the information that can be obtained about the preferred directions of motion of atoms so as to investigate the possibility of the creation of more efficient and computationally cost-effective dynamical matrices. PACS Nos.: 63.20Dj, 31.90+s, 71.10-w

Coupling effect and charge redistribution of cyclo[18]carbons and cyclocarbon oxides on NaCl surface

2020 ◽  
Vol 34 (13) ◽  
pp. 2050138 ◽  
Author(s):  
Zefen Liang ◽  
Tianxiang He ◽  
Junpeng An ◽  
Hongtao Xue ◽  
Fuling Tang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Energy Barrier ◽  
Positive Charge ◽  
Coupling Effect ◽  
Charge Redistribution ◽  
Carbon Oxides

The electronic structure, energy barrier and charge redistribution of cyclo[18]carbon and cyclocarbon oxides [Formula: see text], [Formula: see text], [Formula: see text] on NaCl(001) surface were computationally studied by using MOPAC. The HOMO electronics are mainly distributed at the inner and outer circumferential half circle of the cyclo[18]carbon along triple C–C bonds. However, the LUMO electronics are distributed at above and below surfaces of the cyclo[18]carbon circle along single C–C bonds. The energy barrier is different along different direction. The energy barrier of cyclo[18]carbon on the NaCl surface is the smallest (0.23 eV/per atom). When the cyclo[18]carbon and cyclo[18]carbon oxides molecular are put on the NaCl surface, they show different amounts of positive charge, no longer neutral.

scholarly journals Electronic structure, Born effective charges and spontaneous polarization in magnetoelectric gallium ferrite

2011 ◽  
Vol 23 (32) ◽  
pp. 325902 ◽  
Author(s):  
Amritendu Roy ◽  
Somdutta Mukherjee ◽  
Rajeev Gupta ◽  
Sushil Auluck ◽  
Rajendra Prasad ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Spontaneous Polarization ◽  
Effective Charges

Heterostructured CoP/MoO2 on Mo foil as high-efficiency electrocatalysts for the hydrogen evolution reaction in both acidic and alkaline media

2020 ◽  
Vol 8 (14) ◽  
pp. 6732-6739 ◽  
Author(s):  
Huihui Zhao ◽  
Zhi Li ◽  
Xiaoping Dai ◽  
Meilin Cui ◽  
Fei Nie ◽  
...  
Keyword(s):  
Free Energy ◽  
Electronic Structure ◽  
Hydrogen Evolution Reaction ◽  
High Efficiency ◽  
Alkaline Media ◽  
Dual Phase ◽  
Charge Redistribution ◽  
Acidic Solutions ◽  
Adsorption Free Energy ◽  
Acidic And Alkaline Media

The dual-phase synergy between CoP and MoO2 and the modulated electronic structure induced by heterointerfacial charge redistribution lead to enhanced H2O dissociation and optimized H-adsorption free energy, accelerating the HER in alkaline and acidic solutions.

Electronic structure and effective charges on atoms near anion point defects in uranium dioxide

2019 ◽  
Vol 18 ◽  
pp. e00353 ◽  
Author(s):  
Mikhail V. Ryzhkov ◽  
Maxim A. Kovalenko ◽  
Anatolii Ya. Kupryazhkin ◽  
Sanjeev K. Gupta
Keyword(s):  
Electronic Structure ◽  
Point Defects ◽  
Uranium Dioxide ◽  
Effective Charges
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