Energetic stability of B-C-N monolayer

We investigate the relative stability of several BCN structures with 32-atoms unit cell using first-principles calculations. The compounds have the topology of a graphite layer with carbon, nitrogen or boron atoms on each site. Our results indicated that formation energy of island-like configurations is comparable to the strip-like pattern. We also find compounds that have the same number of B-N and C-N bonds present different energetic stability. In addition, we showed that C-N is favored over C-B bonds. (c) 2005 Elsevier B.V. All rights reserved.