Crystalline and Electronic Structures of Molecular Solid C$_{50}$Cl$% _{10}$: First-Principles Calculation

TL;DR

This study uses first-principles density functional theory calculations to predict the stable crystalline structures and electronic properties of the molecular solid C$_{50}$Cl$_{10}$, identifying stable phases and their insulating behavior.

Contribution

The paper is the first to predict the stable crystalline structures and electronic properties of C$_{50}$Cl$_{10}$ using first-principles calculations.

Findings

hcp phase is more stable than fcc and monolayer

C$_{50}$Cl$_{10}$ forms indirect-gap band insulators

Both hcp and fcc structures are insulating

Abstract

A molecular solid C$_{50}$Cl$_{10}$ with possible crystalline structures, including the hexagonal-close-packed (hcp) phase, the face-centered cubic (fcc) phase, and a hexagonal monolayer, is predicted in terms of first-principles calculation within the density functional theory. The stable structures are determined from the total-energy calculations, where the hcp phase is uncovered more stable than the fcc phase and the hexagonal monolayer in energy per molecule. The energy bands and density of states for hcp and fcc C$_{50}$Cl$_{10}$ are presented. The results show that C$_{50}$Cl% $_{10}$ molecules can form either a hcp or fcc indirect-gap band insulator or an insulating hexagonal monolayer.