Chemical bonding to lithium clusters: interaction of Li5 with H atoms

Abstract

Spin-coupled theory is used to study the approach of hydrogen atoms towards the rhombus base of the Li₅ pyramid. In addition to the process of chemisorbing one H atom, penetration inside the cavity is considered. The interaction of this H–Li₅ complex with a further hydrogen atom is investigated, including the feasibility of locating two hydrogen atoms inside the pyramid.

It is shown that spin-coupled theory provides useful descriptions of the energetics of processes such as the chemisorption of atomic hydrogen on the Li₅ pyramid. Moreover, the wavefunction lends itself readily to straightforward and unambiguous interpretation.