Structures and magnetic properties of Pd{sub n} clusters (n=3-19) doped by Mn atoms

The structures and magnetic properties of Pd{sub n} and Pd{sub n-1}Mn clusters (n = 3-19) are investigated by using a spin-polarized density functional theory approach. Several different lowest-energy structures of Pd{sub n} clusters (n 11, 12, 14, 17) are found. It is shown that when a Mn atom is d...

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Bibliographic Details
Published in:Physical review. A, Atomic, molecular, and optical physics Atomic, molecular, and optical physics, 2011-11, Vol.84 (5)
Main Authors: Mu Yuewen, Han Yan, Wan Jianguo, Wang Guanghou, Wang Jinlan
Format: Article
Language:English
Subjects:
ATOMIC AND MOLECULAR PHYSICS
ATOMIC CLUSTERS
ATOMS
DENSITY FUNCTIONAL METHOD
DOPED MATERIALS
MAGNETIC MOMENTS
MAGNETIC PROPERTIES
MANGANESE
MOLECULAR CLUSTERS
OSCILLATIONS
PALLADIUM
SPIN ORIENTATION
STABILITY
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Summary:The structures and magnetic properties of Pd{sub n} and Pd{sub n-1}Mn clusters (n = 3-19) are investigated by using a spin-polarized density functional theory approach. Several different lowest-energy structures of Pd{sub n} clusters (n 11, 12, 14, 17) are found. It is shown that when a Mn atom is doped into the Pd{sub n} cluster, the cluster structure does not change for n < 9, while Mn doping gives rise to a geometry reconstruction for n > 9. The doping of a Mn atom enhances the stability of Pd{sub n} clusters and increases their magnetic moment by a magnitude of (3-5){mu}{sub B}. Moreover, we observe an evident oscillation of steplike magnetic behavior in Pd{sub n} clusters upon doping of a Mn atom, and the origin of such a magnetic phenomenon is analyzed in detail.
ISSN:1050-2947
1094-1622
DOI:10.1103/PHYSREVA.84.053201