Analyzing the Efficiency of Mn-(C2H4) (M = Sc, Ti, Fe, Ni; n = 1, 2) Complexes as Effective Hydrogen Storage Materials
Atomic and Molecular Clusters
2010-09-03 v1
Abstract
Hydrogen trapping ability of various metal - ethylene complexes has been studied at the B3LYP and MP2 level of theory using the 6-311+G(d,p) basis set. Different global and local reactivity descriptors and the associated electronic structure principles provide important insights into the associated interactions. There exist two distinct classes of bonding patterns, viz., a Kubas-type interaction between the metal and the H2 molecule behaving as a {\eta}2-ligand and an electrostatic interaction between the metal and the atomic hydrogens.
Keywords
Cite
@article{arxiv.1009.0379,
title = {Analyzing the Efficiency of Mn-(C2H4) (M = Sc, Ti, Fe, Ni; n = 1, 2) Complexes as Effective Hydrogen Storage Materials},
author = {Arindam Chakraborty and Santanab Giri and Pratim Kumar Chattaraj},
journal= {arXiv preprint arXiv:1009.0379},
year = {2010}
}
Comments
23 pages, 5 figurs