Journal
CHEMICAL PHYSICS LETTERS
Volume 511, Issue 4-6, Pages 393-398Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2011.06.083
Keywords
-
Funding
- National Science Foundation of China [11004076, 11034003, 10974069]
- Chinese National Fusion Project for ITER [2010GB104003]
- Central Collegiate Basic Scientific Research Bursary
Ask authors/readers for more resources
Using different density function methods, we examined the transformation processes from the physisorption state (state P) to the chemisorption state (state C) of a H-2 molecule in a pristine fullerene C-20 and a B-doped fullerene C19B system, models of hydrogen-storage solid materials. We explored the precise potential energy surfaces (PES) for the transformation process by fully optimizing all the stationary points including the stable points and the transition states without any restriction. Our results demonstrate that both the two transformation processes could undergo transition states. We anticipate that the results obtained in the present Letter are helpful to understand the adsorption mechanism of the H-2 molecule in solid materials. (C) 2011 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available