Converting Chemically Functionalized Few-Layer Graphene to Diamond Films: A Computational Study

Abstract

We propose a new way to produce high-quality films of diamond from chemically functionalized few-layer graphene. Our ab initio calculations show that depending on functionalization few-layer graphene may convert spontaneously in a well-defined way to either cubic or hexagonal diamond films with a specific surface and well-defined properties. We provide specific results for the converting process using H, H2, F, F2, H2O, and NH3 as adsorbates at different temperatures and pressures.