S 91 Suetin, D. V. Structural and electronic properties of eight ternary semiconducting acetylides A2MC2 (where A=Na, K, Rb, and Cs; M=Pd and Pt) as obtained from first-principles calculations / D. V. Suetin, A. L. Ivanovskii // Materials Science in Semiconductor Processing. - 2014. - Vol. 19. - P72-77 Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): ПАЛЛАДИЙ -- ПЛАТИНА -- ЭЛЕКТРОННЫЕ СВОЙСТВА Аннотация: 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. |