Odd-even effect of the number of free valence electrons on the electronic structure properties of gold-thiolate clusters

2018 ◽  
Vol 117 (9-12) ◽  
pp. 1442-1450 ◽  
Author(s):  
Yanle Li ◽  
Chunyan Liu ◽  
Vytor Oliveira ◽  
Dieter Cremer ◽  
Zijia Chen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Free Valence ◽  
Valence Electrons ◽  
Gold Thiolate ◽  
Structure Properties

scholarly journals DFT Study of Electronic Structure and Optical Properties of Kaolinite, Muscovite, and Montmorillonite

Crystals ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 618
Author(s):  
Layla Shafei ◽  
Puja Adhikari ◽  
Wai-Yim Ching
Keyword(s):  
Mechanical Properties ◽  
Optical Properties ◽  
Electronic Structure ◽  
Hydrogen Bonds ◽  
Clay Minerals ◽  
Clay Mineral ◽  
Bond Order ◽  
Deep Understanding ◽  
Pharmaceutical Applications ◽  
Structure Properties

Clay mineral materials have attracted attention due to their many properties and applications. The applications of clay minerals are closely linked to their structure and composition. In this paper, we studied the electronic structure properties of kaolinite, muscovite, and montmorillonite crystals, which are classified as clay minerals, by using DFT-based ab initio packages VASP and the OLCAO. The aim of this work is to have a deep understanding of clay mineral materials, including electronic structure, bond strength, mechanical properties, and optical properties. It is worth mentioning that understanding these properties may help continually result in new and innovative clay products in several applications, such as in pharmaceutical applications using kaolinite for their potential in cancer treatment, muscovite used as insulators in electrical appliances, and engineering applications that use montmorillonite as a sealant. In addition, our results show that the role played by hydrogen bonds in O-H bonds has an impact on the hydration in these crystals. Based on calculated total bond order density, it is concluded that kaolinite is slightly more cohesive than montmorillonite, which is consistent with the calculated mechanical properties.

First principles study on the electronic structure properties of Keggin polyoxometalates on Carbon substrates for solid-state devices

2017 ◽  
Vol 136 (2) ◽  
Author(s):  
Jesús Muñiz ◽  
Christian Celaya ◽  
Ana Mejía-Ozuna ◽  
Ana Karina Cuentas-Gallegos ◽  
L. M. Mejía-Mendoza ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Solid State ◽  
First Principles ◽  
First Principles Study ◽  
Solid State Devices ◽  
Carbon Substrates ◽  
Structure Properties

scholarly journals Mechanical and Electronic-Structure Properties of Compressed CdSe Tetrapod Nanocrystals

2008 ◽  
Vol 8 (4) ◽  
pp. 1994-1998 ◽  
Author(s):  
Joshua Schrier ◽  
Byounghak Lee ◽  
Lin-Wang Wang
Keyword(s):  
Electronic Structure ◽  
Structure Properties

Electronic and magnetic properties of the Janus MoSSe/WSSe superlattice nanoribbon: a first-principles study

2020 ◽  
Vol 22 (4) ◽  
pp. 2498-2508 ◽  
Author(s):  
Lingling Yu ◽  
Shoutian Sun ◽  
Xiang Ye
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Period Length ◽  
First Principles Calculations ◽  
Ribbon Width ◽  
Electronic And Magnetic Properties ◽  
First Principles Study ◽  
Structure Properties

The electronic structure properties of Janus MoSSe/WSSe superlattice nanoribbons (SLNRs) are investigated by first-principles calculations. The ribbon width, combination ratio and period length have a great effect on the properties of the SLNRs.

Total structural determination of [Au1Ag24(Dppm)3(SR)17]2+ comprising an open icosahedral Au1Ag12 core with six free valence electrons

2019 ◽  
Vol 55 (45) ◽  
pp. 6457-6460 ◽  
Author(s):  
Yangfeng Li ◽  
Manman Zhou ◽  
Shan Jin ◽  
Lin Xiong ◽  
Qianqin Yuan ◽  
...  
Keyword(s):  
Free Valence ◽  
Structural Determination ◽  
Valence Electrons

Herein, we report the first silver-rich nanocluster containing an open icosahedral Au1Ag12 core.

Charge - Ordered Manganeese Oxide Studied By Ω - Filter - Angular Resolved EELS

2001 ◽  
Vol 7 (S2) ◽  
pp. 1146-1147
Author(s):  
Y. Murooka ◽  
N. Tanaka ◽  
M. Hibino ◽  
K. Tsuda ◽  
M. Tanaka
Keyword(s):  
Electronic Structure ◽  
Colossal Magnetoresistance ◽  
Manganese Oxides ◽  
Charge Ordering ◽  
Nanometer Scale ◽  
Theoretical Studies ◽  
Optical Responses ◽  
Column Type ◽  
Valence Electrons ◽  
Electron Energy Loss

Despite of the intensive studies, Colossal Magnetoresistance (CMR) phenomena occurring in manganese oxides is still not fully understood. Theoretical studies based on an ordered crystal phase such as the charge-ordering (CO) phase have shown some successes in reproducing experimental evidences. Recently it was, however, shown that such a CO phase included giant clusters which were as large as 100 nm. This indicates the importance of the nanometer-scale information about the electronic structure to understand the CO. La0.5Sr1.5MnO4 is one of the oxides under intense investigations. in the CO phase, the eg valence electrons were found to be ordered at Mn sites. The optical responses of the CO clusters, however, has not been studied. in this study we have attempted to obtain such information from CO clusters in La0.5Sr1.5MnO4 by angular-resolved electron-energy-loss-spectroscopy (EELS) using an in-column type Ω-spectrometer.

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