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.