A theoretical study of the geometries, and electronic and surface properties of sphere-like (SiB)2n (n = 6–27, 30) functional nanomaterials

2019 ◽  
Vol 21 (45) ◽  
pp. 25302-25310 ◽  
Author(s):  
Run-Ning Zhao ◽  
Zi-Chen Lu ◽  
Rui Chen ◽  
Ju-Guang Han
Keyword(s):  
Electronic Properties ◽  
Surface Properties ◽  
Theoretical Study ◽  
Functional Nanomaterials ◽  
Exchange Correlation

The geometries and electronic properties of (SiB)2n (n = 6–27, 30) clusters are systematically investigated based on the gradient corrected Perdew–Burke–Ernzerhof exchange–correlation functional.

Theoretical Study of Copper (II) Oxide Clusters and their Interaction with CO

2014 ◽  
Vol 709 ◽  
pp. 358-363
Author(s):  
Elena Koblova ◽  
Alexander Yu. Ustinov ◽  
Oleg Shcheka
Keyword(s):  
Metal Oxide ◽  
Electronic Properties ◽  
Theoretical Study ◽  
Dft Method ◽  
Oxide Surface ◽  
Active Centers ◽  
Metal Oxide Surface ◽  
Exchange Correlation ◽  
The Stability

Copper (II) oxide clusters (CuO)nwith n = 1 – 4, 6 have been calculated by DFT method with the exchange-correlation functional B3LYP. The structural, energy and electronic properties have been studied. Much attention was given to the interaction between CO and active centers of the clusters. The most probable orientation of CO on the metal oxide surface has been determined and the stability of clusters has been evaluated.

scholarly journals Correction: A theoretical study of the geometries, and electronic and surface properties of sphere-like (SiB)2n (n = 6–27, 30) functional nanomaterials

2019 ◽  
Vol 21 (47) ◽  
pp. 26262-26262
Author(s):  
Run-Ning Zhao ◽  
Zi-Chen Lu ◽  
Rui Chen ◽  
Ju-Guang Han
Keyword(s):  
Surface Properties ◽  
Theoretical Study ◽  
Chem Phys ◽  
Functional Nanomaterials ◽  
Phys Chem Chem Phys

Correction for ‘A theoretical study of the geometries, and electronic and surface properties of sphere-like (SiB)2n (n = 6–27, 30) functional nanomaterials’ by Run-Ning Zhao et al., Phys. Chem. Chem. Phys., 2019, DOI: 10.1039/c9cp04900b.

Inelastic scattering at surfaces and interfaces

1986 ◽  
Vol 44 ◽  
pp. 392-393
Author(s):  
R. H. Ritchie ◽  
A. Howie
Keyword(s):  
Inelastic Scattering ◽  
Surface Properties ◽  
Correlation Energy ◽  
Condensed Matter ◽  
Charged Particles ◽  
Condensed Matter Physics ◽  
Optical Phonons ◽  
Exchange Correlation ◽  
Surfaces And Interfaces ◽  
Inelastic Interactions

An important part of condensed matter physics in recent years has involved detailed study of inelastic interactions between swift electrons and condensed matter surfaces. Here we will review some aspects of such interactions.Surface excitations have long been recognized as dominant in determining the exchange-correlation energy of charged particles outside the surface. Properties of surface and bulk polaritons, plasmons and optical phonons in plane-bounded and spherical systems will be discussed from the viewpoint of semiclassical and quantal dielectric theory. Plasmons at interfaces between dissimilar dielectrics and in superlattice configurations will also be considered.

Structural, vibrational and electronic properties of α′-Ga2S3 under compression

2021 ◽  
Author(s):  
S. Gallego-Parra ◽  
R. Vilaplana ◽  
O. Gomis ◽  
E. Lora da Silva ◽  
A. Otero-de-la-Roza ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Theoretical Study ◽  
Low Pressure ◽  
Electron Pairs ◽  
System P ◽  
Pressure Phase

We report a joint experimental and theoretical study of the low-pressure phase of α′-Ga2S3 under compression. The structural, vibrational, topological and electronic properties have been evaluated to reveal the relevance of the vacancy channels and the single and double lone electron pairs in the pressure behaviour of this system.

The diverse electronic properties of C4N3monolayer under biaxial compressive strain: a theoretical study

2016 ◽  
Vol 49 (29) ◽  
pp. 295301 ◽  
Author(s):  
Haiping Wu ◽  
Yuzhen Liu ◽  
Erjun Kan ◽  
Yanming Ma ◽  
Wenjie Xu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Theoretical Study ◽  
Compressive Strain
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