Shape Control of Al Nanoclusters by Ligand Size

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It is a challenge to synthesize clusters having a certain shape associated with a desirable property. In this study, we perform density functional calculations on ligand-protected Al(7) and Al(77) clusters. It is found that small ligands such as NH(2) Still prefer the compact structure of bare Al clusters. However, large ligands such as N(SiMe(3))(2) stabilize the experimentally observed shell-like structures due to the steric effect. This is different from the Ga(84) cluster case where small ligands can stabilize the experimental shell-like Ga(84) cluster. Our study suggests that the shape, and thus the properties, of clusters (for instance, C(3v) Al(7) cluster has a finite dipole moment in contrast to the centrosymmetric D(3d) cluster) can be controlled by using ligands with different sizes.
Publisher
AMER CHEMICAL SOC
Issue Date
2009-06
Language
English
Article Type
Article
Keywords

ALUMINUM CLUSTER ANIONS; AUGMENTED-WAVE METHOD; GAS-PHASE; GALLIUM; ATOMS; AL-77

Citation

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.131, no.24, pp.8522 - 8526

ISSN
0002-7863
DOI
10.1021/ja900965w
URI
http://hdl.handle.net/10203/95546
Appears in Collection
NT-Journal Papers(저널논문)
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