Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
728639 | Materials Science in Semiconductor Processing | 2014 | 6 Pages |
Abstract
By means of the first-principle calculations, we have systematically investigated the structural and electronic properties of a complete series of known ternary palladium and platinum acetylides: Na2PdC2, K2PdC2, Rb2PdC2, Cs2PdC2, Na2PtC2, K2PtC2, Rb2PtC2, and Cs2PtC2. Our results cover the optimized lattice parameters, inter-atomic distances, formation and cohesive energies, as well as electronic bands, total and atomic-resolved l-projected densities of electronic states (DOSs), which are discussed in comparison with available experimental and theoretical data.
Related Topics
Physical Sciences and Engineering
Engineering
Electrical and Electronic Engineering
Authors
D.V. Suetin, A.L. Ivanovskii,