Comparison of chain versus sheet crystal structures for cyanides $M$CN ($M$ = Cu-Au) and dicarbides $M$C${}_2$ ($M$ = Be-Ba; Zn-Hg). Alternatives to graphene ?

Abstract

The cyanides $M$CN, $M$=Cu, Ag, Au, have experimentally a structure with hexagonally packed, infinite -$M$-CN-$M$-CN- chains. Following our earlier study for AuCN, we now predict that all three $M$CN could have an alternative $M_3$C${}_3$N${}_3$ sheet structure of comparable energy with the known one. The valence isoelectronic systems $M$C${}_2$ versus $M_3$C${}_6$, $M$=Be-Ba; Zn-Hg are also studied. Now, the known dicarbides have the CaC${}_2$ or MgC${}_2$ chain structures. The predicted sheets lie energetically below the chains for $M$ = Zn, Cd, and Hg. All these systems are experimentally unknown. Indeed, they are clearly endothermic, compared to the elements. For some sheet structures the densities of states suggests rather small band gaps and even metallic character. When available, the experimental geometries agree well with the calculated ones for both cyanides and dicarbides.

8 pages, 8 figures, 10 tables

References in corpus (1)

• Chiral tunneling and the Klein paradox in graphene