A density-functional study of ammonia chemisorption on the gallium(5) arsenic(5) cluster:Single and double adsorptions

[摘要] I present a computational study of the reactivity between NH$sb3$ and the $m Gasb5Assb5$ cluster. A single NH$sb3$ molecule approaches several sites on the cluster and the system is relaxed to its local lowest energy configuration. In this study, gallium sites are found to lead to lower total energies, due to greater contributions to densities of states near the Fermi level. Two ammonia molecule are then allowed to react with the cluster in sequence, each approaching different sites. Interaction at one site is seen to reduce the reactivity at other sites. These results are discussed in light of experimental studies performed on these clusters.

[发布机构] Rice University

[效力级别] chemistry