Self-Condensation Reaction of Lithium (Alkoxy)silylenoid:  A Model Study by ab Initio Calculation

1998 ◽  
Vol 17 (21) ◽  
pp. 4573-4577 ◽  
Author(s):  
Yoko Tanaka ◽  
Masahiko Hada ◽  
Atsushi Kawachi ◽  
Kohei Tamao ◽  
Hiroshi Nakatsuji
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Condensation Reaction ◽  
Model Study

Cluster Model Study of the Incorporation Process of Excess Arsenic into Interstitial Positions of the GaAs Lattice

1999 ◽  
Vol 584 ◽  
Author(s):  
T. Marek ◽  
S. Kunsági-Máté ◽  
H. P. Strunk
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Cluster Model ◽  
Quantum Mechanical ◽  
Calculation Methods ◽  
Interstitial Position ◽  
Model Study ◽  
Bonding Length

AbstractWe study an As2 molecule approaching a planar, non-reconstructed, As terminated GaAs(001) surface by using a suitable cluster and quantum mechanical ab-initio calculation methods. During our calculations the As2 molecule is always oriented perpendicularly to the surface and its bonding length may vary. We find a metastable position below the growing surface which facilitates the incorporation of the leading As atom into an interstitial position of the crystal during growth. We give a first model for this incorporation process.

AB INITIO CALCULATION OF NH3 SPECTRUM

2016 ◽  
Author(s):  
Oleg Polyansky ◽  
Nikolay Zobov ◽  
Andrey Yachmenev ◽  
Sergei Yurchenko ◽  
Jonathan Tennyson ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation

Atomic and Electronic Structure of Boron-Doped Diamond Grain Boundaries Studied by Arhvtem and ab-Initio Calculation

2003 ◽  
Vol 764 ◽  
Author(s):  
Hiroyuki Togawa ◽  
Hideki Ichinose
Keyword(s):  
Ab Initio ◽  
Grain Boundaries ◽  
Ab Initio Calculation ◽  
Structure Model ◽  
Boron Doped Diamond ◽  
Boron Doped ◽  
Transmission Electron ◽  
Diamond Grain ◽  
Electron Energy Loss ◽  
Atomic And Electronic Structure

AbstractAtomic resolution high-voltage transmission electron microscopy and electron energy loss spectroscopy were performed on grain boundaries of boron-doped diamond, cooperated with the ab-initio calculation. Segregated boron in the {112}∑3 boundary was caught by the EELS spectra. The change in atomic structure of the segregated boundary was successfully observed from the image by ARHVTEM. Based on the ARHVTEM image, a segregted structure model was proposed.

scholarly journals Ab Initio Calculation of Surface Thermochemistry for Popular Solid Transition Metal-Based Species

ACS Omega ◽  
2021 ◽  
Author(s):  
Muhammad Fahad Arshad ◽  
Ling-Nan Wu ◽  
Achraf El Kasmi ◽  
Wu Qin ◽  
Zhen-Yu Tian
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Ab Initio Calculation
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