Open AccessSolid phosphorus carbide?
Author(s) -
Frederik Claeyssens,
Neil L. Allan,
Paul May,
Pablo Ordejón,
Josep M. Oliva
Publication year - 2002
Publication title -
chemical communications
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.837
H-Index - 333
eISSN - 1364-548X
pISSN - 1359-7345
DOI - 10.1039/b207743b
Subject(s) - stoichiometry , carbide , phosphorus , materials science , phase (matter) , solid solution , electronic structure , crystallography , chemistry , computational chemistry , metallurgy , organic chemistry
The electronic structure of different phosphorus carbide solid phases with stoichiometry P4C3 is studied using first-principles density-functional calculations; the lowest energy phase is cubic defect zinc-blende with graphitic phases much higher in energy.
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