From cationic to anionic Al12B and Al13 clusters. Aromatic characteristics for intermediate superatomic species

Area of Science:

• * Superatomic cluster science
• * Materials chemistry
• * Computational chemistry

Background:

• * Aluminum clusters, specifically Al13, are well-established superatomic systems.
• * The Al13- cluster exhibits closed-shell electronic structure and spherical aromaticity.
• * Understanding intermediate charge states is crucial for cluster behavior.

Purpose of the Study:

• * To investigate the electronic and magnetic properties of intermediate Al13 clusters (Al13+ and neutral Al13).
• * To evaluate the impact of organic substrates on cluster aromaticity and magnetic anisotropy.
• * To explore the potential of these modified clusters as building blocks for molecular materials.

Main Methods:

• * Computational studies were performed on Al13+, neutral Al13, and their boron-doped counterparts.
• * Analysis included electronic structure, cluster electron counts, and magnetic properties.
• * The influence of n- and p-type organic substrates was theoretically modeled.

Main Results:

• * Al13+ (38 cluster electrons) and neutral Al13 (39 cluster electrons) show reduced spherical aromaticity compared to Al13-.
• * Boron-doped isoelectronic clusters exhibit similar trends.
• * Cationic and neutral clusters display contrasting magnetic behaviors with varying field orientations, indicating altered magnetic anisotropy.

Conclusions:

• * Intermediate Al13 clusters maintain stability despite reduced aromaticity.
• * These clusters serve as stable building blocks for molecular-based materials.
• * The study provides insights into superatomic cluster behavior upon substrate interaction.