Properties of atomic intercalated carbon K4 crystals

TL;DR

This study investigates the stability and electronic properties of various atomic intercalated carbon K4 crystals, identifying NaC2 and MgC2 as stable structures with distinct conductive behaviors.

Contribution

It provides first-principles analysis of stability and electronic properties of a wide range of atomic intercalated carbon K4 crystals, highlighting stable NaC2 and MgC2.

Findings

NaC2 and MgC2 are stable intercalated carbon K4 crystals.

NaC2 is metallic, MgC2 is semi-conducting.

Most other intercalated structures are unstable.

Abstract

The stability of atomic intercalated carbon $K_{4}$ crystals, XC$_{2}$ (X=H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl, K, Ca, Ga, Ge, As, Se, Br, Rb or Sr) is evaluated by geometry optimization and frozen phonon analysis based on first principles calculations. Although C $K_{4}$ is unstable, NaC$_{2}$ and MgC$_{2}$ are found to be stable. It is shown that NaC$_{2}$ and MgC$_{2}$ are metallic and semi conducting, respectively.