GEOMETRIES, STABILITIES, ELECTRONIC, AND MAGNETIC PROPERTIES OF SMALL ALUMINUM CLUSTER ANIONS DOPED WITH COBALT: A DENSITY FUNCTIONAL THEORY STUDY

aluminum-cobalt cluster geometric structure relative stability electronic property density functional theory.

ВЛИЯНИЕ ПОДРЕШЕТОК НА ФОРМИРОВАНИЕ ЗОННОЙ СТРУКТУРЫ КРИСТАЛЛОВ С РЕШЕТКОЙ ХАЛЬКОПИРИТА: B2CN, BC2N, BCN2, TIIK CATALYTIC MECHANISM OF CO OXIDATION IN AIAu6 CLUSTERS DETERMINED BY DENSITY FUNCTIONAL THEORY, ...

The geometrical structures, relative electronic and magnetic properties of small Al„Co (1 < n < 9) clusters are systematically investigated within the framework of density functional theory at the BPW91 level. <...> The single Co doping can dramatically affect the ground state geometries of the Altl clusters. <...> At the same time, the resulting geometries show that the lowest energy Al„Co clusters prefer to be three dimensional structures. <...> Here, the relative stabilities are investigated in terms of the calculated average binding energies, fragmentation energies, and second-order energy differences. <...> Moreover, the result of the highest occupied-lowest unoccupied molecular orbital energy gaps indicates that AI(,Co clusters have the highest chemical stability for Al„Co (1 < n < 9) clusters. <...> Furthermore, the natural population analysis reveals that the charges in Al„Co clusters transfer from the Al frames to the Co atom. <...> Additionally, the analyses of the local and total magnetic moments of the Al„Co clusters show that the magnetic effect mainly comes from the Co atom.! <...> The geometrical structures, relative electronic and magnetic properties of small Al„Co (1 < n < 9) clusters are systematically investigated within the framework of density functional theory at the BPW91 level. <...> The single Co doping can dramatically affect the ground state geometries of the Altl clusters. <...> At the same time, the resulting geometries show that the lowest energy Al„Co clusters prefer to be three dimensional structures. <...> Here, the relative stabilities are investigated in terms of the calculated average binding energies, fragmentation energies, and second-order energy differences. <...> Moreover, the result of the highest occupied-lowest unoccupied molecular orbital energy gaps indicates that AI(,Co clusters have the highest chemical stability for Al„Co (1 < n < 9) clusters. <...> Furthermore, the natural population analysis reveals that the charges in Al„Co clusters transfer from the Al frames to the Co atom. <...> Additionally, the analyses of the local and total magnetic moments of the Al„Co clusters show that the magnetic effect mainly comes from the Co atom.! <...>

• Похожие документы из РУАЭСТ
• |
• Похожие документы из Руконт