Density functional theory studies of boron clusters with exotic properties in bonding, aromaticity and reactivity

Abstract

Atomic clusters are unique in many perspectives because of their size and structure features and are continuously being applied for different purposes. To unveil their unconventional properties, in this work, using neutral tetraboron clusters as illustrative examples, we study their exotic behaviors in bonding, aromaticity, and reactivity. We show that both double and triple bonds can be formed, ring current patterns can be totally different, and both electrophilic and nucleophilic reactivities can coexist simultaneously. These features are often in contrast with our conventional chemical wisdom and could enrich the possibility for their potential applications. The methodologies employed in this work can be readily applied to other systems. Our studies should help us better appreciate atomic clusters with many atypical properties and henceforth yield novel applications.