A novel symmetry in nanocarbons: pre-constant discrete principal curvature structure

TL;DR

This paper uncovers a novel symmetry called pre-constant discrete principal curvature (pCDPC) in nanocarbons, revealing a surprising uniformity in their geometric structure and linking it to their stability.

Contribution

The study introduces the concept of pCDPC in nanocarbons and demonstrates its existence in C60-polymers, expanding understanding of their geometric and stability properties.

Findings

C60 and nanotubes exhibit constant discrete principal curvature.

C60-polymers and dimers also show almost constant discrete principal curvature.

Positive correlation between CDPC degree and stability in C60-polymers.

Abstract

Since the first-principles calculations in quantum chemistry precisely provide possible configurations of carbon atoms in nanocarbons, we have analyzed the geometrical structure of the possible carbon configurations and found that there exists a novel symmetry in the nanocarbons, i.e., the pre-constant discrete principal curvature (pCDPC) structure. In terms of the discrete principal curvature based on the discrete geometry for trivalent oriented graphs developed by Kotani, Naito, and Omori (Comput. Aided Geom. Design, $\bf{58}$, (2017), 24-54), we numerically investigated discrete principal curvature distribution of the nanocarbons, C$_{60}$, carbon nanotubes, C$_{120}$ (C$_{60}$ dimer), and C$_{60}$-polymers (peanut-shaped fullerene polymers). While the C$_{60}$ and nanotubes have the constant discrete principal curvature (CDPC) as we expected, it is interesting to note that the C$_{60}$-polymers and C$_{60}$ dimer also have the almost constant discrete principal curvature, i.e., pCDPC, which is surprising. A nontrivial pCDPC structure with revolutionary symmetry is available due to discreteness, though it has been overlooked in geometry. In discrete geometry, there appears a center axisoid which is the discrete analogue of the center axis in the continuum differential geometry but has three-dimensional structure rather than a one-dimensional curve due to its discrete nature. We demonstrated that such pCDPC structure exists in nature, namely in the C$_{60}$-polymers. Furthermore, since we found that there is a positive correlation between the degree of the CDPC structure and stability of the configurations for certain class of the C$_{60}$-polymers, we also revealed the origin of the pCDPC structure from an aspect of materials science.