Bulletin of the American Physical Society
APS March Meeting 2011
Volume 56, Number 1
Monday–Friday, March 21–25, 2011; Dallas, Texas
Abstract: C1.00114 : Electron affinities of d1 transition metal chloride clusters and onset of super halogen behavior
Author:
Geometry, electronic structure, and electron affinity of d1
transition metal
chloride clusters (MCl$_{n}$, M = Sc,Y, La; n = 1--5) have been
calculated
using density functional theory. Chlorine atoms are chemically
bound in all
cases except for MCl$_{5}$. The electron affinities of MCl$_{n}$
(n = 1--3)
are small and increase only marginally as a function of n until
the valence
of the metal atom is consumed. Beyond this, they rise sharply and
reach a value of 5.96, 6.03 and 5.90 eV for ScCl$_{4}$, YCl$_{4}$
and
LaCl$_{4}$, respectively and remain high for n = 5. MCl$_{n}$, (n
= 4,5)
clusters, therefore, behave as superhalogens. Results are
compared with
available experimental data
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2011.MAR.C1.114
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