Ab Initio Study of the Structure, Binding Energy, and Vibrations of the HOCl-H2O Complex

1995 ◽  
Vol 99 (7) ◽  
pp. 1919-1922 ◽  
Author(s):  
Theodore S. Dibble ◽  
Joseph S. Francisco
Keyword(s):  
Binding Energy ◽  
Ab Initio ◽  
Ab Initio Study

Potential hydrogen storage materials from metal decorated 2D-C2N: an ab initio study

2019 ◽  
Vol 21 (45) ◽  
pp. 25311-25322 ◽  
Author(s):  
R. Varunaa ◽  
P. Ravindran
Keyword(s):  
Binding Energy ◽  
Hydrogen Storage ◽  
Ab Initio ◽  
Mobile Applications ◽  
Ab Initio Study ◽  
Hydrogen Storage Materials ◽  
Storage Medium ◽  
Storage Materials

Mg decoration enhanced H2 binding energy in 2D-C2N and found to be a promising H2 storage medium for mobile applications.

Ab initio Study of Metal Atoms on SWNT Surface

2001 ◽  
Vol 675 ◽  
Author(s):  
Shu Peng ◽  
Kyeongjae Cho
Keyword(s):  
Carbon Nanotube ◽  
Binding Energy ◽  
Ab Initio ◽  
Diffusion Barrier ◽  
First Principles ◽  
Ab Initio Study ◽  
Single Walled Carbon Nanotube ◽  
Metal Atoms ◽  
Pseudopotential Calculations ◽  
And Diffusion

ABSTRACTInteractions of metal atoms (Al, Ti) with semiconducting single walled carbon nanotube (SWNT) are investigated using first-principles pseudopotential calculations. Six different adsorption configurations for aluminum and titanium atoms are studied. Comparison of the energetics of these metal atoms on (8,0) SWNT surface shows significant differences in binding energy and diffusion barrier. These differences give an insight to explain why most of metal atoms (such as Al) form discrete particles on nanotube while continuous nanowires are obtained by using titanium in the experiment.

An ab initio study of Se-reacted GaAs(0 0 1) surfaces

1998 ◽  
Vol 184-185 (1-2) ◽  
pp. 80-84 ◽  
Author(s):  
W Faschinger
Keyword(s):  
Ab Initio ◽  
Ab Initio Study
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