Theoretical Study of Electron Scattering by Small Clusters and Adsorbates

1994 ◽  
pp. 171-182
Author(s):  
Winifred M. Huo ◽  
J. A. Sheehy
Keyword(s):  
Electron Scattering ◽  
Theoretical Study ◽  
Small Clusters

scholarly journals Theoretical Study of Carbon Clusters in Silicon Carbide Nanowires

2011 ◽  
Vol 2011 ◽  
pp. 1-8
Author(s):  
J. M. Morbec ◽  
R. H. Miwa
Keyword(s):  
Silicon Carbide ◽  
Theoretical Study ◽  
Binding Energies ◽  
Carbon Clusters ◽  
Sic Nanowires ◽  
Nanowire Surface ◽  
Nanowires Growth ◽  
Carbon Coated ◽  
Favorable Configuration ◽  
Small Clusters

Using first-principles methods we performed a theoretical study of carbon clusters in silicon carbide (SiC) nanowires. We examined small clusters with carbon interstitials and antisites in hydrogen-passivated SiC nanowires growth along the [100] and [111] directions. The formation energies of these clusters were calculated as a function of the carbon concentration. We verified that the energetic stability of the carbon defects in SiC nanowires depends strongly on the composition of the nanowire surface: the energetically most favorable configuration in carbon-coated [100] SiC nanowire is not expected to occur in silicon-coated [100] SiC nanowire. The binding energies of some aggregates were also obtained, and they indicate that the formation of carbon clusters in SiC nanowires is energetically favored.

Theoretical study on small clusters of BaTiO3using DFT calculations

2013 ◽  
Vol 39 (7) ◽  
pp. 545-549 ◽  
Author(s):  
M. Salazar-Villanueva ◽  
A. Bautista Hernandez ◽  
E. Chigo Anota ◽  
J.I. Rodríguez Mora ◽  
Jorge A. Ascencio ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Theoretical Study ◽  
Small Clusters

scholarly journals Theoretical Study on the Small Clusters of LiH, NaH, BeH2, and MgH2

ChemInform ◽  
2006 ◽  
Vol 37 (1) ◽  
Author(s):  
Yung-Lung Chen ◽  
Chun-Huei Huang ◽  
Wei-Ping Hu
Keyword(s):  
Theoretical Study ◽  
Small Clusters

Theoretical study on parity-violating electron scattering off isotonic nuclei

2012 ◽  
Vol 888 ◽  
pp. 45-57 ◽  
Author(s):  
Jian Liu ◽  
Zhongzhou Ren ◽  
Tiekuang Dong
Keyword(s):  
Electron Scattering ◽  
Theoretical Study

Theoretical study of the anisotropic electron scattering by steps in vicinal AlGaN/GaN heterostructures

2015 ◽  
Vol 66 ◽  
pp. 116-119
Author(s):  
Huijie Li ◽  
Guipeng Liu ◽  
Guijuan Zhao ◽  
Hongyuan Wei ◽  
Lianshan Wang ◽  
...  
Keyword(s):  
Electron Scattering ◽  
Theoretical Study

scholarly journals Theoretical Study of Neutral and Ionic States of Small Clusters of GamOn (m, n = 1, 2).

ChemInform ◽  
2005 ◽  
Vol 36 (2) ◽  
Author(s):  
S. Gowtham ◽  
Aurora Costales ◽  
Ravindra Pandey
Keyword(s):  
Theoretical Study ◽  
Ionic States ◽  
Small Clusters
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