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Ab initio calculations were done using the GAUSSIAN 03 package with the B3LYP functional and the LANDL2DZ basis set (Ref.) which consists of a double- S basis set. The sample had 22 atoms, eight of them placed on two squares at each one of the sample ends; the interatomic distance was 2.8 Å. The sample was stretched until an elongation of 4.0 Å in steps of 0.05Å, optimizing at each step the coordinates of all atoms except for the eight at the sample ends.
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Ab initio calculations were done using the GAUSSIAN 03 package with the B3LYP functional and the LANDL2DZ basis set (Ref.) which consists of a double- S basis set. The sample had 22 atoms, eight of them placed on two squares at each one of the sample ends; the interatomic distance was 2.8 Å. The sample was stretched until an elongation of 4.0 Å in steps of 0.05 Å, optimizing at each step the coordinates of all atoms except for the eight at the sample ends.
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see
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