DFT Calculations and Monte Carlo Simulations of the Co-Adsorption of Hydrogen Atoms and Ethylidyne Species on Pt(111)

2001 ◽  
Vol 105 (36) ◽  
pp. 8550-8562 ◽  
Author(s):  
Sergei G. Podkolzin ◽  
Ramchandra M. Watwe ◽  
Qiliang Yan ◽  
Juan J. de Pablo ◽  
James A. Dumesic
Keyword(s):  
Monte Carlo ◽  
Dft Calculations ◽  
Monte Carlo Simulations ◽  
Co Adsorption ◽  
Hydrogen Atoms ◽  
Adsorption Of Hydrogen

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.

Combining IR Spectroscopy and Monte Carlo Simulations to Identify CO Adsorption Sites on Bimetallic Alloys

2019 ◽  
Vol 123 (13) ◽  
pp. 8406-8420 ◽  
Author(s):  
Sergio Manzi ◽  
Mariela A. Brites Helú ◽  
Wilfred T. Tysoe ◽  
Florencia C. Calaza
Keyword(s):  
Monte Carlo ◽  
Ir Spectroscopy ◽  
Monte Carlo Simulations ◽  
Co Adsorption ◽  
Bimetallic Alloys ◽  
Adsorption Sites

Co-adsorption of hydrogen and CO on Pt film: An in-situ ATR-IR study combined with DFT calculations

2013 ◽  
Vol 38 (31) ◽  
pp. 13673-13679 ◽  
Author(s):  
Xingxing Feng ◽  
Manli Yao ◽  
Xin Hu ◽  
Gengshen Hu ◽  
Aiping Jia ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Co Adsorption ◽  
Adsorption Of Hydrogen ◽  
Ir Study
Sign in / Sign up

Export Citation Format

Share Document