A direct molecular orbital dynamics study on the hydrogen atom trapped in crystalline silicon

1999 ◽  
Vol 300 (5-6) ◽  
pp. 577-582 ◽  
Author(s):  
Hiroto Tachikawa
Keyword(s):  
Hydrogen Atom ◽  
Molecular Orbital ◽  
Crystalline Silicon ◽  
Orbital Dynamics

Identification of the oxygen-vacancy defect containing a single hydrogen atom in crystalline silicon

2000 ◽  
Vol 61 (7) ◽  
pp. 4659-4666 ◽  
Author(s):  
P. Johannesen ◽  
B. Bech Nielsen ◽  
J. R. Byberg
Keyword(s):  
Hydrogen Atom ◽  
Oxygen Vacancy ◽  
Crystalline Silicon ◽  
Vacancy Defect

The Structure of the Boron-Hydrogen Complex in Silicon

1987 ◽  
Vol 104 ◽  
Author(s):  
A. D. Marwick ◽  
G. S. Oehrlein ◽  
J. H. Barrett ◽  
N. M Johnson
Keyword(s):  
Monte Carlo ◽  
Hydrogen Atom ◽  
Monte Carlo Simulations ◽  
Boron Atom ◽  
Small Proportion ◽  
Crystalline Silicon ◽  
Hydrogen Atoms ◽  
Substitutional Site ◽  
Bond Center ◽  
Center Site

ABSTRACTChanneling and lattice location has been used to investigate the structure of the boron-hydrogen complex in crystalline silicon. The positions of both the boron and hydrogen atoms have been determined. The results are compared with Monte-Carlo simulations. The boron atom in the B-H pair is found to be displaced from a substitutional site by 0.28±0.03Å, while the hydrogen atom is predominantly at a bond-center site, with a small proportion in a back-bonded position.

ENDOR Studies of X-Irradiated Single Crystals of Sulphamethoxazole

1992 ◽  
Vol 47 (9) ◽  
pp. 950-954 ◽  
Author(s):  
R. Krzyminiewski ◽  
A. Lund
Keyword(s):  
Free Radicals ◽  
Hydrogen Atom ◽  
Single Crystals ◽  
Molecular Orbital ◽  
Unpaired Electron ◽  
Room Temperature ◽  
Molecular Orbital Calculations ◽  
Methyl Group ◽  
Isoxazole Ring ◽  
Spin Densities

Abstract Single crystals of sulphamethoxazole were X-irradiated at 273 K. ESR and ENDOR spectra were obtained at 100 K. The free radicals stable at room temperature are formally formed by abstraction of a hydrogen atom from the methyl group of the molecule. The unpaired electron is delocalized in the isoxazole ring. The assignment is supported by comparisons of spin densities obtained experimentally and by semiempirical molecular orbital calculations

Annealing induced amorphous/crystalline silicon interface passivation by hydrogen atom diffusion

2015 ◽  
Vol 27 (1) ◽  
pp. 705-710 ◽  
Author(s):  
Xiaowan Dai ◽  
Hongkun Cai ◽  
Dexian Zhang ◽  
Guifeng Chen ◽  
Yong Wang ◽  
...  
Keyword(s):  
Hydrogen Atom ◽  
Crystalline Silicon ◽  
Atom Diffusion ◽  
Interface Passivation ◽  
Silicon Interface

A molecular orbital theoretical study on the hydrogen atom in magnesium clusters

1982 ◽  
Vol 88 (2) ◽  
pp. 239-244 ◽  
Author(s):  
Hiroyuki Teramae ◽  
Kazuyoshi Tanaka ◽  
Tokio Yamabe
Keyword(s):  
Hydrogen Atom ◽  
Molecular Orbital ◽  
Theoretical Study
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