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Chain of atoms (Read 1458 times)
Gerrit-Jan Linker
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Chain of atoms
03.02.12 at 22:48:08
 
Chain of atoms
 
To get a feeling how the spectrum of an atom changes into a band structure of a linear chain of atoms the following calculations were done. With CRYSTAL09, using Hartree-Fock theory and the STO-3G basisset first a linear chain with atoms was simulated and the band structure was obtained. Then we doubled the unit cell and thirdly we added a dimerisation (alternating long/short distance between the atoms). The calculations were done for the atoms in period one and two.
 
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« Last Edit: 03.02.12 at 22:48:42 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
Linker IT Software
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