Вид документа : Статья из журнала Шифр издания : 54/S 91 Автор(ы) : Suetin D. V., Ivanovskii A. L. Заглавие : 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 Место публикации : Materials Science in Semiconductor Processing. - 2014. - Vol. 19. - С. 72-77 ББК : 54 Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ Ключевые слова (''Своб.индексиров.''): 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. Доп.точки доступа: Ivanovskii, A. L.; Ивановский Александр Леонидович