Theoretical Study of Carborane:Pyridine and Carborane:Pyrimidine Aggregates and Polymers.

The carboranes are cross-linked by the pyridines and pyrimidines to form aggregates and polymers. Their geometries and electronic structures are studied by the first-principle calculations. Our results show different connections influence the orientations of the aromatic rings of pyridines and pyrimidines, which would highly affect the electronic structures of carborane:pyridine and carborane:pyrimidine aggregates and polymers. This study might be helpful for the future design of new class of semiconducting boron carbides.