%0 Journal Article
%T First Principles Study of Topochemical Effects and Electronic Structure Relationships between ANCl and A2N2Se (A = Zr, Ce) Assimilated to Pseudo-Binaries: {AN}Cl and {A2N2}Se
%A Samir F. Matar
%J -
%D 2018
%R https://doi.org/10.3390/computation6020030
%X Abstract Topochemical and electronic structure relationships are shown upon going from ANCl to A 2N 2Se (A = Zr, Ce) through metathesis. The chalcogen Se (divalent) displacing halogen Cl (monovalent) modifies the arrangements of A¨CN monolayers within ANCl (¡­Cl|{AN}|Cl¡­ sequences) to double layers in A 2N 2Se (¡­Se|{A 2N 2}|Se¡­ sequences). The investigation carried out in the framework of the quantum density functional theory DFT points to peculiar features pertaining to the dominant effect of the A¨CN covalent bond stronger than ionic A¨CCl and ionocovalent A¨CSe, as identified from analyses of bonding from overlap integral, charge transfer, electron localization function mapping. Electronic density of states shows semi-conducting behavior due to the tetravalent character of A. The resulting overall pseudo-binary compounds are expressed formally with full ionization as {AN}Cl and {A 2N 2}Se. View Full-Tex
%K DFT
%K nitride-chloride
%K nitride-selenide
%K crystal structure
%K chemical bond
%U https://www.mdpi.com/2079-3197/6/2/30