scholarly journals Analyses of the influences of molecular vacancy defect on the geometrical structure, electronic structure and vibration characteristics of Hexogeon energetic material

2015 ◽  
Vol 64 (24) ◽  
pp. 243102
Author(s):  
Peng Ya-Jing ◽  
Jiang Yan-Xue
Keyword(s):  
Electronic Structure ◽  
Geometrical Structure ◽  
Energetic Material ◽  
Vacancy Defect ◽  
Vibration Characteristics

scholarly journals Do water's electrons care about electrolytes?

2019 ◽  
Vol 10 (3) ◽  
pp. 848-865 ◽  
Author(s):  
Marvin N. Pohl ◽  
Eva Muchová ◽  
Robert Seidel ◽  
Hebatallah Ali ◽  
Štěpán Sršeň ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Liquid Water ◽  
Geometrical Structure ◽  
Aqueous Environment ◽  
Structure Of Liquid

Ions have a profound effect on the geometrical structure of liquid water and an aqueous environment is known to change the electronic structure of ions.

The electronic structure of the PbS(-100) with vacancy defect: first-principles study

2007 ◽  
Author(s):  
Zong-ling Ding ◽  
Huai-zhong Xing ◽  
Yan Huang ◽  
Xiao-shuang Chen
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Vacancy Defect ◽  
First Principles Study

scholarly journals Vacancy defect configurations in the metal–organic framework UiO-66: energetics and electronic structure

2018 ◽  
Vol 6 (18) ◽  
pp. 8507-8513 ◽  
Author(s):  
Katrine L. Svane ◽  
Jessica K. Bristow ◽  
Julian D. Gale ◽  
Aron Walsh
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Vacancy Defect ◽  
Functional Theory ◽  
Metal Organic ◽  
Organic Framework

The energetics and electronic structure of defects in the metal–organic framework UiO-66 is investigated using density functional theory.

The Cl–O bond in chlorine oxides: Electronic structure and empirical force constants

2001 ◽  
Vol 79 (2-3) ◽  
pp. 597-609 ◽  
Author(s):  
R Escribano ◽  
R G Mosteo ◽  
P C Gómez
Keyword(s):  
Electronic Structure ◽  
Electron Density ◽  
Chemical Bond ◽  
Geometrical Structure ◽  
Force Constants ◽  
Isotopic Species ◽  
Different Types

The nature of the Cl–O chemical bond is investigated in a series of chlorine oxides. Several parameters, both experimental and theoretical, are used for this purpose. The geometrical structure is taken from the literature. Force constants are derived from experimental frequencies for 11 molecules, where data from isotopic species, up to a number of 52, are used. Also a topological study of the B3LYP/6-311+G(2d) electron density is carried out. All the parameters mentioned are related and discussed to analyse the different kinds of Cl–O bonds, and a classification is put forward, in which three different types of Cl–O bonds are found.PACS No.: 31.10tz

Electronic structure of an associated impurity-vacancy defect in ionic crystals:V2+in LiF

1981 ◽  
Vol 24 (10) ◽  
pp. 6060-6073 ◽  
Author(s):  
Joseph G. Harrison ◽  
Chun C. Lin ◽  
W. Y. Ching
Keyword(s):  
Electronic Structure ◽  
Vacancy Defect

Photochromic diarylethene molecules and crystals

2009 ◽  
Vol 81 (9) ◽  
pp. 1655-1665 ◽  
Author(s):  
Masahiro Irie ◽  
Masakazu Morimoto
Keyword(s):  
Electronic Structure ◽  
Silica Particle ◽  
Geometrical Structure ◽  
Color Change ◽  
Structure Change ◽  
Mechanical Motion ◽  
Geometrical Structures ◽  
Structure Changes ◽  
Macro Scale ◽  
Shape And Size

Some of the diarylethene derivatives were found to undergo photoisomerization reactions between two isomers even in the single-crystalline phase. The two isomers have different electronic as well as geometrical structures. The electronic structure change induces the reversible color change of the crystal. Single crystals composed of three different kinds of diarylethenes having similar geometrical structures, bisoxazolylethene, bisthiazolylethene, and bisthienylethene have been prepared. The crystals exhibited multicolor photochromism. The colorless crystals turned yellow, red, and blue upon irradiation with the appropriate wavelength of light. The geometrical structure change of component diarylethene molecules in crystals induces reversible surface morphology as well as shape and size changes of the crystals. The photoinduced geometrical structure changes of the molecules in the densely packed crystals were successfully linked to the macro-scale mechanical motion of the solid crystals and resulted in the net task of launching a tiny silica particle.

Electronic structure of the energetic material 1,3,5-triamino-2,4,6-trinitrobenzene

2000 ◽  
Vol 62 (23) ◽  
pp. 15666-15672 ◽  
Author(s):  
S. Kakar ◽  
A. J. Nelson ◽  
R. Treusch ◽  
C. Heske ◽  
T. van Buuren ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Energetic Material

scholarly journals Effects of vacancy defect and Mg substitution on electronic structure, magnetic and optical properties of wurtzite structure (Ga, Mn)N

2016 ◽  
Vol 65 (19) ◽  
pp. 197501
Author(s):  
Xu Da-Qing ◽  
Li Pei-Xian ◽  
Lou Yong-Le ◽  
Yue Gai-Li ◽  
Zhang Chao ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Vacancy Defect ◽  
Wurtzite Structure ◽  
Mg Substitution
Sign in / Sign up

Export Citation Format

Share Document