Electronic Structure and Force Field Parameterization of Graphene Monoxide Nanosheet

The chemical modification of graphene leads to a non-toxic, 2-dimensional graphene-like nanomaterial named graphene monoxide, GMO. In GMO, two oxygen atoms are bridged between two carbon atoms to form a double epoxy structure. There are growing reports on the theoretical, computational and experimental studies on GMO nanosheet as a promising nanomaterial for pharmaceutical, nanoelectronic and catalytic applications. Knowing the electronic structure of GMO as an individual nano-particle and its interactions with other molecules are of essential requirements for designing novel applications for it, as modern pharmaceuticals or smart drug delivery systems. Here we have used the ab initio method for studying the electronic structure of GMO and obtaining the CHARMM force field parameters [1] used in classical molecular simulations. The geometrical and electronic structure of GMO nanosheet was optimized by using the HF theory, at the B3LYP level of theory using the HF-6-31C∗ basis set implemented in G09 suits of computer codes [2]. The Leonard-Jonez parameters were choosed by homology method from the existing the CHARMM force field parameters for oxygen and carbon atoms.