Abstract
The molecular and crystal structures of ethylenediamine triethylenediamine tetraperchlorate (SY) have been determined by XRD. The compound crystallizes in the orthorhombic system (space group Cmc21) with cell dimensions a=8.1030(16), b=24.725(5) and c=10.195(2) Å. Band structure and density of states (DOS) were calculated by a Dmol 3 method. The first principle tight-binding method within general gradient approximation (GGA) has been used to study the electronic band structure as well as density of states (DOS) and Fermi energy.
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