Theoretical study of the gallium chloride molecule and its interaction with arsenic dangling bonds

1993 ◽  
Vol 47 (20) ◽  
pp. 13420-13431 ◽  
Author(s):  
Yuji Mochizuki ◽  
Toshikazu Takada ◽  
Akira Usui
Keyword(s):  
Theoretical Study ◽  
Dangling Bonds ◽  
Gallium Chloride ◽  
Chloride Molecule

Superelectrophilic Gallium(III) Homodimers in Gallium Chloride-Mediated Methylation of Benzene: A Theoretical Study

ACS Catalysis ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 3027-3033 ◽  
Author(s):  
Shengwen Yang ◽  
Christophe Bour ◽  
Vincent Gandon
Keyword(s):  
Theoretical Study ◽  
Gallium Chloride

Dangling Bonds Reconstruction at the Core of a 90° Partial Dislocation in Silicon: A Theoretical Study

1987 ◽  
pp. 55-59
Author(s):  
Aldo Amore Bonapasta ◽  
Andrea Lapiccirella ◽  
Norberto Tomassini ◽  
Simon L. Altmann ◽  
Kenneth W. Lodge
Keyword(s):  
Partial Dislocation ◽  
Theoretical Study ◽  
Dangling Bonds ◽  
The Core

BULK CONTRIBUTIONS TO THE PHOTOEMISSION SPECTRA OF CHEMISORBED HYDROGEN ON THE Si(111)-(7 × 7) SURFACE: A THEORETICAL STUDY

1997 ◽  
Vol 04 (01) ◽  
pp. 53-58 ◽  
Author(s):  
LOUISE STAUFFER ◽  
CHRISTIAN MINOT
Keyword(s):  
Atomic Hydrogen ◽  
Theoretical Study ◽  
Dangling Bonds ◽  
Hückel Method ◽  
Reconstructed Surface

From a recent theoretical study1 using crystalline extension of the Hückel method, the surface contributions to the main features P 1 and P 2 observed in photoemission experiments when atomic hydrogen is chemisorbed on the Si (111)-(7 × 7) reconstructed surface have been attributed to the saturation of the dangling bonds of the adatoms. This paper investigates the bulk contributions to those peaks. The contributions are derived from calculations on an eight-layer slab and on a real bulk. We conclude that states corresponding to σ bonding between successive silicon layers contribute to peak P 2.

Theoretical Study of Ge Dangling Bonds in GeO2 and Correlation with ESR Results at Ge/GeO2 Interfaces

2019 ◽  
Vol 41 (3) ◽  
pp. 39-45
Author(s):  
Michel Houssa ◽  
Geoffrey Pourtois ◽  
Emilio Scalise ◽  
Valery Afanas'ev ◽  
Andre Stesmans
Keyword(s):  
Theoretical Study ◽  
Dangling Bonds
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