Predicting Binding Energies and Electronic Properties of Boron Nitride Fullerenes Using a Graph Convolutional Network.

Abstract

As isoelectronic counterparts of carbon fullerenes, medium-sized boron nitride clusters also prefer cage structures composed of even-sized polygons. As the cluster size increases, the number of cage isomers grows rapidly, and determining the ground state structure requires a tremendous amount of DFT calculations. Herein, we develop a graph convolutional network (GCN) that can describe the energy of a (BN)n cage by its topology connection. We define a vertex feature vector on a dual polyhedron by the permutation of the neighbor vertices' degree and aggregate the information on vertices by two graph convolutional layers to learn the local feature of the dual polyhedron. The GCN is trained on (BN)28 and subsequently tested on (BN)23 and (BN)24 data sets, which satisfactorily reproduce the order of isomer energies from DFT calculations. We further employ the trained GCN to predict the ground state structures within the size range of n = 25-32, which agree well with DFT results. Using the same GCN framework, we also successfully trained the highest-occupied or lowest-unoccupied orbital energies of (BN)28 isomers. The present graph convolutional network establishes a direct mapping between the topological connection and the energetic or electronic properties of a cage-like cluster or molecule.