Interesting electronic and structural properties of C3P4

We performed first-principles calculation on several possible polymorphs Of C3P4 to investigate the structural and electronic properties of hypothetical carbon phosphide solids. Our calculations predict that C3P4 is metallic within LDA. Unlike C3N4, the calculations also predict that pseudocubic-C3P4 is the most energetically favored structure at zero pressure. Being also the densest structure at zero pressure, it is perhaps only possible to synthesize pseudocubiC-C3P4. (C) 2002 Elsevier Science B.V. All rights reserved.