Ab initio Calculation and Kinetic Study for the Abstraction Reaction of H with SiHCl3

2010 ◽  
Vol 20 (3) ◽  
pp. 214-219
Author(s):  
Qing-Zhu Zhang ◽  
Shao-Kun Wang ◽  
Yue-Shu Gu
Keyword(s):  
Ab Initio ◽  
Kinetic Study ◽  
Ab Initio Calculation ◽  
Abstraction Reaction

Kinetic study on the H+SiH4 abstraction reaction using an ab initio potential energy surface

2011 ◽  
Vol 134 (2) ◽  
pp. 024315 ◽  
Author(s):  
Jianwei Cao ◽  
Zhijun Zhang ◽  
Chunfang Zhang ◽  
Wensheng Bian ◽  
Yin Guo
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Kinetic Study ◽  
Energy Surface ◽  
Abstraction Reaction

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.

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