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POLARIZABILITY OF SMALL CARBON CLUSTER ANIONS Olga Guliamov,1
 

Summary: POLARIZABILITY OF SMALL CARBON CLUSTER ANIONS
Olga Guliamov,1
Leeor Kronik,1
Jan M. L. Martin2
1. Department of Materials and Interfaces, 2. Department of Organic Chemistry,
Weizmann Institute of science, Rehovoth 76100, Israel
Recent electron detachment experiments on cluster anions suggest that cluster
polarization by the incident electron plays an important role in the detachment
process.1
Cluster anion polarizability is very difficult to measure directly, suggesting a
need for polarizability values of cluster anions calculated from first principles.
Density functional theory (DFT), the "workhorse" of electronic structure calculations
for real materials, emerges as a natural candidate for such calculations. However,
there are serious concerns as to the accuracy with which present-day density
functionals can correctly describe small anions, due to an incorrect description of the
asymptotic behavior of the exchange-correlation potential.2
Here, we have examined the applicability of DFT to the polarizability of Cn-
(n=2-9) cluster anions. This was achieved by comparing DFT calculations with two
different functionals (the non-empirical local density approximation and the semi-
empirical hybrid functional B97-1) to quantum chemical calculations using the

  

Source: Adler, Joan - Physics Department, Technion, Israel Institute of Technology

 

Collections: Physics