The hydrogen trapping potential of some Li-doped star-like clusters and super-alkali systems.
Prompted by the stability of some lithium decorated star-like clusters and super-alkali systems, their hydrogen trapping potential is assessed at the M06/6-311+G(d,p) and the M052X/6-311+G(d) levels, respectively. The effect of an applied electric field is also analyzed. Most of these systems are found to have the potential to become effective hydrogen storage materials with high gravimetric weight percent owing to the charges on the Li centers. The presence of an external electric field improves the situation.
Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology, Kharagpur, 721302, India.
Sudip
S
Pan
Gabriel
G
Merino
Pratim K
PK
Chattaraj