New Volleyballenes: Y20C60, La20C60, and Lu20C60

TL;DR

This paper predicts the stability of new Volleyballene molecular clusters Y20C60, La20C60, and Lu20C60 using first-principles density functional theory, expanding the fullerene family with a stable class of molecules.

Contribution

It introduces a new class of stable Volleyballene molecules with specific compositions and symmetry, based on first-principles calculations, broadening the understanding of fullerene-like structures.

Findings

Y20C60, La20C60, and Lu20C60 are stable with Th symmetry.

These molecules have large HOMO-LUMO gaps.

They form a new stable class of fullerene molecules.

Abstract

New stable Volleyballenes Y20C60, La20C60, and Lu20C60 molecular clusters have been proposed using first-principles density functional theory studies. In conjunction with recent findings for the scandium system, these findings establish Volleyballene M20C60 molecules as a stable general class of fullerene family. All M20C60 (M=Y, La, and Lu) molecules have Th point group symmetries and relatively large HOMO-LUMO gaps.