Binary phosphorus–carbon compounds: The series P4C3+8n

  1. Frederik Claeyssens,
  2. Josep M. Oliva,
  3. Paul W. May,
  4. Neil L. Allan*

Article first published online: 9 MAY 2003

DOI: 10.1002/qua.10592

Issue

International Journal of Quantum Chemistry

International Journal of Quantum Chemistry

Special Issue: Proceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology, and Pharmacology

Volume 95, Issue 4-5, pages 546–553, 2003

Additional Information

How to Cite

Claeyssens, F., Oliva, J. M., May, P. W. and Allan, N. L. (2003), Binary phosphorus–carbon compounds: The series P4C3+8n. International Journal of Quantum Chemistry, 95: 546–553. doi: 10.1002/qua.10592

Author Information

  1. School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, UK

*School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, UK

Publication History

  1. Issue published online: 30 SEP 2003
  2. Article first published online: 9 MAY 2003
  3. Manuscript Accepted: 27 FEB 2003
  4. Manuscript Received: 26 FEB 2003

Funded by

  • EPSRC. Grant Number: GR/N35328
  • EPSRC. Grant Number: GR/N35328

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Keywords:

  • binary compounds;
  • carbon;
  • density functional theory;
  • phosphorus;
  • carbon phosphide

Abstract

The structure and stability of periodic solid phosphorus carbide phases P4C3+8n (n = 0–4) are studied at zero and high pressure using periodic density functional theory as implemented in the codes SIESTA and CASTEP. For each composition a range of structures is examined, including both defective diamond-like and graphitic-like structures. At zero pressure the lowest energy structure for P4C3 (n = 0) is defect zinc blende, whereas for compositions richer in carbon (n > 0) defect graphitic phases in which some carbon atom are bonded to three phosphorus neighbors are the most stable. We relate the relative stability of the different structures to the bonding and compare the corresponding nitrogen analogues. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003

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