DFT Study of Ligand Binding to Small Gold Clusters

    Authors

    S. Goel; K. A. Velizhanin; A. Piryatinski; S. Tretiak;S. A. Ivanov

    Comments

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    Abbreviated Journal Title

    J. Phys. Chem. Lett.

    Keywords

    DENSITY-FUNCTIONAL THEORY; EFFECTIVE CORE POTENTIALS; ZETA-VALENCE; QUALITY; GAUSSIAN-BASIS SETS; THEORETICAL CHEMISTRY; ELECTRONIC-STRUCTURE; AB-INITIO; ENERGY; EXCHANGE; ATOMS; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, ; Multidisciplinary; Physics, Atomic, Molecular & Chemical

    Abstract

    The Influence of ligands on electronic structure of small gold clusters. (Au(2), Au(4)) has been investigated by density functional theory (DFT). Specifically, we study the effect of bonding of four donor ligands (NH(3), NMe(3), PH(3), and PMe(3)) on cluster geometries and energetics in gas phase and in solution. Performance-of five generations of OFT functionals and five different basis sets is assessed. Our results benchmark the importance of the OFT functional model and polarization functions in the basis set for calculations of ligated gold cluster systems. We obtain NMe(3) approximate to NH(3) < PH(3) < PMe(3) order of ligand binding energies and observe shallow potential energy surfaces in all molecules. The latter is likely to lead to a conformational freedom in larger clusters with many ligands in solution at ambient conditions. The study suggests appropriate quantum-chemical methodology to reliably model small noble metal clusters in a realistic ligand environment typically present in experiments.

    Journal Title

    Journal of Physical Chemistry Letters

    Volume

    1

    Issue/Number

    6

    Publication Date

    1-1-2010

    Document Type

    Article

    Language

    English

    First Page

    927

    Last Page

    931

    WOS Identifier

    WOS:000277041200008

    ISSN

    1948-7185

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