کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1792108 | 1023633 | 2011 | 5 صفحه PDF | دانلود رایگان |
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 Dmol3 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.
► Ethylenediamine triethylenediamine tetraperchlorate (SY) was synthesized with cell dimensions a=8.1030(16), b=24.725(5) and c=10.195(2) Å.
► 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 state (DOS) and Fermi energy.
► We have determined the crystal structure, done the DFT calculation such as the energy band structure and density of state (DOS).
Journal: Journal of Crystal Growth - Volume 335, Issue 1, 15 November 2011, Pages 70–74