scholarly journals The critical role of hydrogen on the stability of oxy-hydroxyl defect clusters in uranium oxide

2018 ◽  
Vol 6 (24) ◽  
pp. 11362-11369 ◽  
Author(s):  
Joseph M. Flitcroft ◽  
Marco Molinari ◽  
Nicholas A. Brincat ◽  
Nicholas R. Williams ◽  
Mark T. Storr ◽  
...  
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Uranium Oxide ◽  
Critical Role ◽  
Defect Clusters ◽  
Structural And Electronic Properties ◽  
The Stability ◽  
Considerable Work

Despite considerable work applying ab initio techniques to model the role of defects on mechanical, structural and electronic properties of oxides, there has been little on the role of trapped hydrogen, despite it being virtually always present.

Ab-Initio Study of Structural and Electronic Properties of ZnxTey (x + y = 2 to 5) Nanoclusters

2020 ◽  
Vol 12 (7) ◽  
pp. 930-938
Author(s):  
D. K. Pandey ◽  
P. S. Yadav
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Quantum Confinement Effect ◽  
Zero Point ◽  
Stable Structure ◽  
Ab Initio Study ◽  
Point Energy ◽  
Structural And Electronic Properties ◽  
The Stability ◽  
Homo Lumo

An ab initio study has been performed for the stability, structural and electronic properties of forty-four ZnxTey (x + y = p = 2 to 5) nanoclusters by employing B3LYP-DFT/LANL2DZ method. The zero-point energy correction is also considered in this study. For a particular configuration, the nanoclusters containing a large number of Te atoms are found the most stable structure in comparison with the other nanoclusters. The most stable nanoclusters have either linear or planer structures and, only Zn4Te configuration has no stable structure as the structures of this configuration have at least one imaginary vibrational frequency. The HOMO–LUMO gap of the most stable structure shows a zigzag variation with the increase in the number of atoms in the nanocluster. The observed enhancement trend of the HOMO–LUMO gap with a decrease in the size of the nanocluster confirms to the quantum-confinement effect. The ionization potential (IP) shows decreasing behavior with an increase in the number of atoms in nanoclusters and the variation of electron affinity (EA) with nanocluster size shows zig-zag behavior.

scholarly journals STRUCTURAL AND ELECTRONIC PROPERTIES OF AL NANOWIRES: AN AB INITIO PSEUDOPOTENTIAL STUDY

2002 ◽  
Vol 01 (02) ◽  
pp. 159-169 ◽  
Author(s):  
JIN-CHENG ZHENG ◽  
HUI-QIONG WANG ◽  
A. T. S. WEE ◽  
C. H. A. HUAN
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Structures ◽  
Critical Role ◽  
Structural Phase ◽  
Density Functionals ◽  
Structural And Electronic Properties ◽  
The Stability ◽  
Low Dimensional ◽  
The Relationship

The stability and electronic structure of a single monatomic Al wire has been studied using the ab initio pseudopotential method. The Al wire undergoes two structural rearrangements under compression, i.e., zigzag configurations at angles of 140° and 60°. The evolution of electronic structures of the Al chain as a function of structural phase transition has been investigated. The relationship between electronic structure and geometric stability is also discussed. The 2p bands in the Al nanowire are shown to play a critical role in its stability. The effects of density functionals (GGA and LDA) on cohesive energy and bond length of Al nanostructures (dimer, chains, and monolayers) are also examined. The link between low dimensional 0D structure (dimer) to high dimensional 3D bulk Al is estimated. An example of optimized tip-suspended finite atomic chain is presented to bridge the gap between hypothetical infinite chains and experimental finite chains.

Hydrogenated Amorphous Silicon Nitride: Structural and Electronic Properties

1998 ◽  
Vol 538 ◽  
Author(s):  
J. F. Justo ◽  
F. De Brito Mota ◽  
A. Fazziom
Keyword(s):  
Silicon Nitride ◽  
Ab Initio ◽  
Amorphous Silicon ◽  
Electronic Properties ◽  
Interatomic Potential ◽  
Hydrogen Atoms ◽  
Hydrogen Incorporation ◽  
Amorphous Silicon Nitride ◽  
Structural And Electronic Properties ◽  
Hydrogenated Amorphous

AbstractWe combined empirical and ab initio methods to study structural and electronic properties of amorphous silicon nitride. For such study, we developed an interatomic potential to describe the interactions between silicon, nitrogen, and hydrogen atoms. Using this potential, we performed Monte Carlo simulations in a simulated annealing scheme to study structural properties of amorphous silicon nitride. Then this potential was used to generate relevant structures of a-SiNx:Hy which were input configurations to ab initio calculations. We investigated the electronic and structural role played by hydrogen incorporation in amorphous silicon nitride.

Role of miRNAs In Cancer Diagnostics And Therapy: A Recent Update

2021 ◽  
Vol 27 ◽  
Author(s):  
Adil A. Sayyed ◽  
Piyush Gondaliya ◽  
Palak Bhat ◽  
Mukund Mali ◽  
Neha Arya ◽  
...  
Keyword(s):  
Targeted Delivery ◽  
Tumor Invasion ◽  
Cancer Metastasis ◽  
Critical Role ◽  
Delivery Systems ◽  
Cancer Diagnostics ◽  
Disease Monitoring ◽  
The Stability ◽  
Diagnostics And Therapy

: The discovery of miRNAs has been one of the revolutionary developments and has led to the advent of new diagnostic and therapeutic opportunities for the management of cancer. In this regard, miRNA dysregulation has been shown to play a critical role in various stages of tumorigenesis, including tumor invasion, metastasis as well as angiogenesis. Therefore, miRNA profiling can provide accurate fingerprints for the development of diagnostic and therapeutic platforms. This review discusses the recent discoveries of miRNA-based tools for early detection of cancer as well as disease monitoring in cancers that are common, like breast, lung, hepatic, colorectal, oral and brain cancer. Based on the involvement of miRNA in different cancers as oncogenic miRNA or tumor suppressor miRNA, the treatment with miRNA inhibitors or mimics is recommended. However, the stability and targeted delivery of miRNA remain the major limitations of miRNA delivery. In relation to this, several nanoparticle-based delivery systems have been reported which have effectively delivered the miRNA mimics or inhibitors and showed the potential for transforming these advanced delivery systems from bench to bedside in the treatment of cancer metastasis and chemoresistance. Based on this, we attempted to uncover recently reported advanced nanotherapeutic approaches to deliver the miRNAs in the management of different cancers.

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