Impact of tetragonal rings on the stability of small fullerenes encapsulated with noble gas: A density functional theory survey

2012 ◽  
Vol 536 ◽  
pp. 77-81 ◽  
Author(s):  
Wei-Wei Wang ◽  
Jing-Shuang Dang ◽  
Xiang Zhao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Noble Gas ◽  
Functional Theory ◽  
The Stability

scholarly journals The stability and electronic and photocatalytic properties of the ZnWO4 (010) surface determined from first-principles and thermodynamic calculations

RSC Advances ◽  
2021 ◽  
Vol 11 (38) ◽  
pp. 23477-23490
Author(s):  
Yonggang Wu ◽  
Jihua Zhang ◽  
Bingwei Long ◽  
Hong Zhang
Keyword(s):  
Phase Diagram ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Thermodynamic Calculations ◽  
Photocatalytic Properties ◽  
Thermodynamic Approach ◽  
Functional Theory ◽  
Stability Phase Diagram ◽  
The Stability

The ZnWO4 (010) surface termination stability is studied using a density functional theory-based thermodynamic approach. The stability phase diagram shows that O-Zn, DL-W, and DL-Zn terminations of ZnWO4 (010) can be stabilized.

Predicting the stability of ternary intermetallics with density functional theory and machine learning

2018 ◽  
Vol 148 (24) ◽  
pp. 241728 ◽  
Author(s):  
Jonathan Schmidt ◽  
Liming Chen ◽  
Silvana Botti ◽  
Miguel A. L. Marques
Keyword(s):  
Machine Learning ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
The Stability

Targeting complex plutonium oxides by combining crystal chemical reasoning with density-functional theory calculations: the quaternary plutonium oxide Cs2PuSi6O15

2020 ◽  
Vol 56 (66) ◽  
pp. 9501-9504
Author(s):  
Kristen A. Pace ◽  
Vladislav V. Klepov ◽  
Matthew S. Christian ◽  
Gregory Morrison ◽  
Travis K. Deason ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Crystal Growth ◽  
Dft Calculations ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Crystal Chemical ◽  
The Novel ◽  
Functional Theory ◽  
The Stability ◽  
Chemical Reasoning

The stability of the novel Pu(iv) silicate, Cs2PuSi6O15, was predicted from a combination of crystal chemical reasoning and DFT calculations and confirmed by its synthesis via flux crystal growth.

scholarly journals Theoretical Prediction on the New Types of Noble Gas Containing Anions OBONgO− and OCNNgO− (Ng=He, Ar, Kr and Xe)

Molecules ◽  
2020 ◽  
Vol 25 (24) ◽  
pp. 5839
Author(s):  
Cheng-Cheng Tsai ◽  
Yu-Wei Lu ◽  
Wei-Ping Hu
Keyword(s):  
Density Functional Theory ◽  
Electron Density Distribution ◽  
Density Functional ◽  
Noble Gas ◽  
Structure Calculation ◽  
Molecular Structures ◽  
Fluoride Ion ◽  
Functional Theory ◽  
Dipole Interactions ◽  
Induced Dipole

The fluorine-less noble gas containing anions OBONgO− and OCNNgO− have been studied by correlated electronic structure calculation and density functional theory. The obtained energetics indicates that for Ng=Kr and Xe, these anions should be kinetically stable at low temperature. The molecular structures and electron density distribution suggests that these anions are stabilized by ion-induced dipole interactions with charges concentrated on the electronegative OBO and OCN groups. The current study shows that in addition to the fluoride ion, polyatomic groups with strong electronic affinities can also form stable noble gas containing anions of the type Y−…NgO.

Noble gas insertion compounds of hydrogenated and lithiated hyperhalogens

2019 ◽  
Vol 21 (36) ◽  
pp. 20156-20165
Author(s):  
Xiao-Ting Chang ◽  
Ying Li ◽  
Jia-Yuan Liu ◽  
Hai-Di Ma ◽  
Di Wu
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Noble Gas ◽  
Functional Theory ◽  
Insertion Compounds

Based on density functional theory (DFT) calculations, hydrogenated hyperhalogen HM(BO2)2, lithiated hyperhalogen LiM(BO2)2 (M = Cu, Ag, Au), and their compounds with xenon were studied.

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