hcp metal nanoclusters with hexagonal A − A bilayer stacking stabilized by enhanced covalent bonding

hcp metal nanoclusters with hexagonal A − A bilayer stacking stabilized by enhanced covalent bonding

First-principles total energy calculations within density functional theory have been performed to study the geometric and electronic structures of Ru{sub n} nanoclusters of varying size n (14{

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Veröffentlicht in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2010-07, Vol.82 (3), Article 035443
Hauptverfasser: Li, S. F., Li, Haisheng, Xue, Xinlian, Jia, Yu, Guo, Z. X., Zhang, Zhenyu, Gong, X. G.
Format: Artikel
Sprache:eng
Schlagworte:
BONDING
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
ELECTRONIC STRUCTURE
FUNCTIONALS
GROUND STATES
HYBRIDIZATION
ISOMERS
THERMODYNAMIC ACTIVITY
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Beschreibung
Zusammenfassung:First-principles total energy calculations within density functional theory have been performed to study the geometric and electronic structures of Ru{sub n} nanoclusters of varying size n (14{
ISSN:1098-0121
1550-235X
DOI:10.1103/PhysRevB.82.035443