TITLE

An ab initio study of cluster–surface interaction: Na clusters on the NaCl(001) surface

AUTHOR(S)
Häkkinen, H.; Manninen, M.
PUB. DATE
December 1996
SOURCE
Journal of Chemical Physics;12/15/1996, Vol. 105 Issue 23, p10565
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Structure, stability, dynamics, and the electronic structure of small sodium clusters with 2 to 12 atoms adsorbed on the NaCl(001) surface are studied using an ab initio total energy method. The interaction between the ideal surface and the metal cluster is found to be weak due to a large energy gap between the surface and the cluster single-electron states. As a result, the geometry and the electronic structure of the smallest clusters (N≤6) is distorted only slightly if compared to the free clusters. For larger sizes it seems possible to have both 2D and 3D structure isomers with a notable interisomeric energy barrier. The cluster binding energy to the surface has a local maximum at N=6 which we interpret to be caused by electronic shell effects in 2D. The weak cluster–surface interactions are modified dramatically in the presence of surface F centers (missing chlorine atoms). The F center increases the adsorption energy of sodium adatom by 1 eV and changes the nature of adsorption from physisorption to chemisorption. Similarly, the binding of small sodium clusters to the surface is enhanced by F centers. © 1996 American Institute of Physics.
ACCESSION #
7629792

 

Related Articles

  • Density-functional study of hydration of sodium in water clusters. Ramaniah, Lavanya M.; Bernasconi, Marco // Journal of Chemical Physics;10/22/1998, Vol. 109 Issue 16, p6839 

    Examines the structures and hydration energies of small water clusters containing sodium atom or ion. Application of the Becke-Lee-Yang-Parr (BLYP) in sodium cluster structure and hydration energy investigation; Significance of clusters solvation in biological processes involving insights of...

  • Theoretical study of gas-phase NanPb clusters and implications for liquid Na–Pb alloys. Chang, Jianlin; Stott, M. J.; Alonso, J. A. // Journal of Chemical Physics;5/22/1996, Vol. 104 Issue 20, p8043 

    The production of an exceptionally abundant and stable intermetallic cluster Na6Pb has recently been reported. In an attempt to understand why this particular cluster appears so prominently in the experiments, we have performed ab initio total energy calculations on the clusters NanPb with...

  • Ab initio nonadiabatic dynamics involving conical intersection combined with Wigner distribution approach to ultrafast spectroscopy illustrated on Na[sub 3]F[sub 2] cluster. Hartmann, Michael; Pittner, Jirí; Bonacic-Koutecký, Vlasta // Journal of Chemical Physics;2/1/2001, Vol. 114 Issue 5 

    We present a theoretical study of a femtosecond photo isomerization process due to a nonadiabatic radiationless decay from the first excited state through a conical intersection occurring in one of the nonstoichiometric halide-deficient clusters with one excess electron (Na[sub 3]F[sub 2]). This...

  • Towards elucidating the interplay of structure and dynamics in clusters: Small KCl clusters as models. Rose, John P.; Berry, R. Stephen // Journal of Chemical Physics;1/1/1992, Vol. 96 Issue 1, p517 

    An investigation of melting, freezing, and coexistence phenomena in binary clusters is presented with the salt clusters (KCl)4 and (KCl)5 as specific examples. The results of molecular dynamics simulations are combined with analyses of the potential surfaces, notably the energies and geometries...

  • Test your salt sense. Denny, Sharon // Current Health 2;Dec93, Vol. 20 Issue 4, p16 

    Presents a quiz on salt and sodium. Salt-sensitivity; Linkage to hypertension; Questions; Tips for shaking the salt habit. INSET: Spice it up..

  • The salt you can't control. Sandroff, Ronni // Consumer Reports on Health;Apr2010, Vol. 22 Issue 4, p2 

    The article discusses salt content in food and the advisability of reducing sodium intake.

  • Big Apple Targets Salt.  // Tufts University Health & Nutrition Letter;Mar2010, Vol. 28 Issue 1, p3 

    The article offers information on the National Salt Reduction Initiative of the New York City officials, which aims to cut or reduce the amount of salt in packaged and restaurant foods by 25% in 2015.

  • Fast fact.  // Environmental Nutrition;Aug95, Vol. 18 Issue 8, p8 

    Reports that table salt provides 2,300 milligrams of sodium.

  • Reduced salt area (a look at salt replacers).  // Tufts University Health & Nutrition Letter;May97, Vol. 15 Issue 3, p6 

    Looks at the nutritional contents of various sodium salt substitutes. Cardia as a sodium-rich alternative to salt; Food sources of sodium; Dietary requirements for sodium.

Share

Read the Article

Courtesy of NEW JERSEY STATE LIBRARY

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics