Fullerene allotropes throughout the periodic table

Thirty years after the discovery of Buckminsterfullerene (C60), the excellent properties and potential applications of this unusual carbon allotrope continue to drive considerable scientific inquiry. Soon after the discovery of the carbon-based fullerene, isoelectronic boron nitride fullerenes were successfully synthesized in a wide size range. Meanwhile, there are some first-principles simulations of geometric structures and electronic properties for both carbon-based fullerenes and binary fullerenes. And among the binary fullerenes, boron nitride nanostructures have been the primary focus of numerous computational studies. However, a thorough analysis of fullerenes throughout the periodic table has not thus been carried out in order to identify underlying chemical trends in stable fullerene allotrope candidates. In our work, we provide a comprehensive study of the relative stability and properties of AnBn (n=28, 30, 36) fullerenes for 12 III-V materials (A=B, Al, Ga, or In and B=N, P, or As), 4 II-VI materials (A=Zn or Cd and B=S or Se) with some comparisons to unary IV C, Si, and Ge structures. We discover A36B36 nanaostructure candidates for experimentally stable fullerenes and came up with a simple descriptor comprised of electronegativity differences and covalent radii to capture the relative fullerene stability with respect to a nanoparticle reference. We identify the source of relative stability of the four- and six-membered ring-containing A36B36 and A28B28 fullerene allotropes to the less stable, five-membered-ring containing A30B30 allotrope. Overall, we demonstrate a path forward for predicting the relative stability of fullerene allotropes and isomers of arbitrary shape, size and elemental composition.

 

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About Us

The Kulik group focuses on the development and application of new electronic structure methods and atomistic simulations tools in the broad area of catalysis.

Our Interests

We are interested in transition metal chemistry, with applications from biological systems (i.e. enzymes) to nonbiological applications in surface science and molecular catalysis.

Our Focus

A key focus of our group is to understand mechanistic features of complex catalysts and to facilitate and develop tools for computationally driven design.

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