Hydrogenated Planar Aluminum Clusters: A Density Functional Theory Study
Changhong Yao, Meijiao Wang, Lianzhen Cao
TL;DR
This study uses DFT to explore the structures and properties of hydrogenated aluminum clusters, identifying stable configurations and their electronic behavior.
Contribution
The paper presents new stable planar configurations of hydrogenated aluminum clusters and their electronic properties.
Findings
Al4H1 and Al4H2 have the highest HOMO-LUMO gap, suggesting greater stability.
Hydrogen adsorption energy decreases as cluster size increases.
Planar structures remain stable during hydrogen dissociative adsorption.
Abstract
The low-lying energy structures of small planar aluminum clusters Aln (n = 3–6, 8–10), hydrogenated small planar aluminum clusters AlnHm (n = 3–8, m = 1–2) and the lowest-energy structure of AlnHm (n = 6–10, m = 0–2) are determined by density functional theory (DFT) calculations. Many stable planar structures have been found; some are consistent with the reported ones, and some are new configurations. The preservation of planar cluster structures has been observed during the dissociative adsorption of H2.Hydrogen is adsorbed at different positions on planar aluminum clusters. Dissociative adsorption configurations of the planar structure and lowest-energy structure experienced a decrease in hydrogen adsorption energy with an increase in cluster size. Among the clusters we calculated, Al4H1 and Al4H2 have the highest HOMO-LUMO gap, indicating that they may be more abundant than other…
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Taxonomy
TopicsAdvanced Chemical Physics Studies · Hydrogen Storage and Materials · Boron and Carbon Nanomaterials Research