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Binary phosphorus–carbon compounds: The series P 4 C 3+8n
Author(s) -
Claeyssens Frederik,
Oliva Josep M.,
May Paul W.,
Allan Neil L.
Publication year - 2003
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10592
Subject(s) - castep , phosphorus , carbon fibers , density functional theory , chemistry , crystallography , nitrogen , ternary operation , carbide , atom (system on chip) , computational chemistry , materials science , organic chemistry , composite number , composite material , computer science , embedded system , programming language
The structure and stability of periodic solid phosphorus carbide phases P 4 C 3+8 n ( 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 P 4 C 3 ( 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