PURPOSE: The idea of the attached script is to create and Al13 icosahedral cluster (Ih- symmetry). Such a cluster consists of two staggered pentagons with an atom above/below its center. The Al13 cluster contains also an atom in its overall geometry center. This script can also build the nanowire a6 based on the paper from Tachibana group "Structure and electronic properties of aluminum nanowires"

T. Makita, K. Doi, K. Nakamura, and A. Tachibana J. Chem. Phys. 119, 538, 2003

It can be used for building the a6 nanowires and larger ico clusters based on the staggered pentagons.

INSTALLATION: Save the attached zip file to a local directory or location accessible from the Files Explorer and unzip it. Open Materials Studio new project and import the

ico13Script.pl script. Only the script file is required to run it. All other files are generated as a result of running the script and they are provided as an example.

USAGE: Run the ico13Script.pl script. This script was adjusted to build an Al13 structure, when maxring = 3 this script builds the icosahedral structure. To make sure the final structure is correct it runs DMol3 optimization. If the nanowire a6 is the desired structure the

if(\\\$n5>1){ statement has to be uncommented

DISCLAIMER: This custom script is compatible with Materials Studio 5.5. It is provided "as is" and is NOT supported by Accelrys nor is it warranted for any purpose whatsoever. The user assumes responsibility for any malfunctions or bugs.

REQUIREMENTS: The script can be run as is. When maxring = 3 it builds the Al13 cluster.

EXPECTED RESULTS: The script generates an Al13 structure file (xsd format). Since it runs DMol3 optimization all the files that are obtained as a result of a standard DMol3 optimization job are generated as well.