Abstract
We have studied the structural and electronic characteristics of a volleyball-shaped B-80 cage using first-principles density-functional calculations. In contrast to the popularly ratified "magic" B-80 buckyball with 20 hexagonal pyramids and 12 hollow pentagons, the volleyball-shaped B-80 constitutes 12 pentagonal pyramids, 8 hexagonal pyramids, and 12 hollow hexagons. The B-80 volleyball is markedly more stable than the previously assumed magic B-80 buckyball, which is attributed to the improved aromaticity associated with the distinct configuration.