Diamond monohydride: The most stable three-dimensional hydrocarbon

TL;DR

This paper proposes a new three-dimensional covalently bonded hydrocarbon structure, diamond monohydride, with high density and comparable stability to existing hydrocarbons, potentially useful for applications.

Contribution

It introduces a novel 3D hydrocarbon lattice with a diamond-like sublattice and provides ab-initio evidence of its stability and structural properties.

Findings

Cohesion energy comparable to graphane and benzene

Unique crystal structure with P-3 symmetry

High density exceeding known hydrocarbon isomers

Abstract

Most of hydrocarbons are either molecular structures or linear polymeric chains. Discovery of graphene and manufacturing of its monohydride -- graphane incite interest in search for three-dimensional hydrocarbon polymers. However up to now all hypothetical hydrocarbon lattices significantly lose in energy to stacked graphane sheets and solid benzene. We propose completely covalently bonded solid carbon monohydride whose density significantly exceeds one of its isomers (graphane, cubane, solid benzene). Ab-initio calculation demonstrates that the cohesion energy of this structure at least is not worse than the energy of graphane and benzene. In some aspect the crystal structure of hydrocarbon presented can be regarded as a sublattice of diamond, but with the symmetry of P-3 space group (lattice parameters a ~ 6.925 A, c ~ 12.830 A) and Z=42 formula units per unit cell. This structure (if synthesized) may turn out to be interesting to applications.