Structural evolution of (Au2S)n (n = 1–8) clusters from first principles global optimization

RSC Advances ◽  
2015 ◽  
Vol 5 (77) ◽  
pp. 62543-62550 ◽  
Author(s):  
Yiqun Feng ◽  
Longjiu Cheng
Keyword(s):  
Global Optimization ◽  
First Principles ◽  
Structural Evolution

First principles global optimization reveals the structural evolution and novel geometries of (Au2S)n nanoclusters at n = 1–8.

scholarly journals First principles global optimization of metal clusters and nanoalloys

2018 ◽  
Vol 3 (1) ◽  
pp. S100009 ◽  
Author(s):  
Marc Jäger ◽  
Rolf Schäfer ◽  
Roy L. Johnston
Keyword(s):  
Global Optimization ◽  
First Principles ◽  
Metal Clusters

First principles study on the structural evolution and properties of (MCl)n (n = 1–12, M = Cu, Ag) clusters

RSC Advances ◽  
2016 ◽  
Vol 6 (36) ◽  
pp. 30311-30319 ◽  
Author(s):  
Zhimei Tian ◽  
Longjiu Cheng
Keyword(s):  
First Principles ◽  
Cluster Size ◽  
Structural Evolution ◽  
Binding Energies ◽  
First Principles Study ◽  
Ag Clusters

Energetic gaps (E − Efit) and second differences of binding energies (Δ2E) for (CuCl)n and (AgCl)n clusters as a function of cluster size, n.

Structural evolution of (Ti0.5V0.5)+1GeC (n= 1–4) under pressure from first principles

2017 ◽  
Vol 127 ◽  
pp. 251-260 ◽  
Author(s):  
Ze-Jin Yang ◽  
Rong-Feng Linghu ◽  
Qing-He Gao ◽  
Heng-Na Xiong ◽  
Zhi-Jun Xu ◽  
...  
Keyword(s):  
First Principles ◽  
Structural Evolution

scholarly journals Structural Evolution, Redox Mechanism, and Ionic Diffusion in Rhombohedral Na2FeFe(CN)6 for Sodium-Ion Batteries: First-Principles Calculations

2022 ◽  
Author(s):  
Ya-Ping Wang ◽  
B. P. Hou ◽  
Xin-Rui Cao ◽  
Shunqing Wu ◽  
Zi-Zhong Zhu
Keyword(s):  
First Principles ◽  
Rational Design ◽  
Low Cost ◽  
Magnetic Moments ◽  
Three Dimensional ◽  
Structural Evolution ◽  
Sodium Ion ◽  
High Rate ◽  
Sodium Ion Batteries ◽  
First Principles Calculations

Abstract Prussian blue analogs (Na2FeFe(CN)6) have been regarded as potential cathode materials for sodium-ion batteries (SIBs) due to their low-cost iron resources and open framework. Herein, the detailed first-principles calculations have been performed to investigate the electrochemical properties of NaxFeFe(CN)6 during Na ion extraction. The material undergoes a phase transition from a dense rhombohedral to open cubic structure upon half-desodiation, which is resulted from competition of the Na−N Coulomb attraction and d−π covalent bonding of Fe−N. The analyses on the density of states, magnetic moments and Bader charges of NaxFeFe(CN)6 reveal that there involve in the successive redox reactions of high-spin Fe2+/Fe3+ and low-spin Fe2+/Fe3+ couples during desodiation. Moreover, the facile three-dimensional diffusion channels for Na+ ions exhibit low diffusion barriers of 0.4 eV ~ 0.44 eV, which ensures a rapid Na+ transport in the NaxFeFe(CN)6 framework, contributing to high rate performance of the battery. This study gives a deeper understanding of the electrochemical mechanisms of NaxFeFe(CN)6 during Na+ extraction, which is beneficial for the rational design of superior PBA cathodes for SIBs.

First-principles perspective on structural evolution, sequential lithiation and physicochemical properties of tin oxide nanoclusters: Sn3Oz and LixSn3Oz (x = 1-10 and z = 0, 3-7)

2020 ◽  
Vol 24 ◽  
pp. 101026
Author(s):  
Olubunmi Kolawole Akiode ◽  
Palanichamy Murugan ◽  
Abideen Idowu Adeogun ◽  
Gboyega Augustine Adebayo ◽  
Mopelola Abidemi Idowu
Keyword(s):  
Physicochemical Properties ◽  
Tin Oxide ◽  
First Principles ◽  
Structural Evolution

Confined platinum nanoparticle in carbon nanotube: structure and oxidation

2015 ◽  
Vol 17 (3) ◽  
pp. 2078-2087 ◽  
Author(s):  
Guang-Feng Wei ◽  
Cheng Shang ◽  
Zhi-Pan Liu
Keyword(s):  
Global Optimization ◽  
Carbon Nanotube ◽  
First Principles ◽  
Optimization Methods ◽  
Catalytic Performance ◽  
Metal Particles ◽  
Platinum Nanoparticle ◽  
Global Optimization Methods ◽  
Structural Versatility

Confined metal particles show unexpected structural versatility, leading to higher stability and better catalytic performance, as predicted from first-principles-based global optimization methods.

scholarly journals Restructuring and Hydrogen Evolution on Pt Nanoparticle

2015 ◽  
Vol 6 (2) ◽  
pp. 1485-1490 ◽  
Author(s):  
Guang-Feng Wei ◽  
Zhi-Pan Liu
Keyword(s):  
Global Optimization ◽  
Hydrogen Evolution ◽  
First Principles ◽  
Optimization Method ◽  
Global Optimization Method ◽  
Pt Nanoparticle ◽  
Activity Enhancement

Dynamic catalyst structuring and the hydrogen evolution activity enhancement at nanoscale, as predicted by a first principles global optimization method.

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