Two-Dimensional Scandium Carbide Monolayer and its Nanotubes

TL;DR

This paper reports the discovery of a stable two-dimensional scandium carbide monolayer with a unique structure, and its transformation into metallic nanotubes, using first-principles density functional theory and molecular dynamics simulations.

Contribution

It introduces a novel 2D scandium carbide monolayer with a specific structure and demonstrates the formation of stable metallic nanotubes from it.

Findings

The Sc3C10 sheet is highly stable according to ab initio molecular dynamics.

All derived nanotubes are metallic.

The structure features a Sc8C10 subunit similar to Volleyballene Sc20C60.

Abstract

A two-dimensional scandium carbide monolayer with a Sc3C10 primitive cell (Sc3C10 sheet) has been identified using first-principles density functional theory. In the Sc3C10 sheet, there is a similar basic structure to the one in the Volleyballene Sc20C60, the Sc8C10 subunit, in which two connected carbon pentagons are surrounded by one scandium octagon. The hybridization between Sc d orbitals and C s-p orbitals is crucial for stabilizing the Sc3C10 sheet. Ab initio molecular dynamics simulations demonstrate that this Sc3C10 sheet is exceptionally stable. In addition, a series of stable ScC nanotubes have been obtained by rolling up this Sc3C10 sheet. All nanotubes studied have been found to be metallic.