کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9793058 1513960 2005 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Relaxation of open crystal structures with a density functional tight-binding scheme: Illustration in the case of the acetonitrile crystal
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
Relaxation of open crystal structures with a density functional tight-binding scheme: Illustration in the case of the acetonitrile crystal
چکیده انگلیسی
In view of its interest for high pressure simulations of molecular crystals, the self-consistent field density functional tight-binding model is coupled to a symmetry-constrained optimization routine and applied to a stringent test case: the open structure of the acetonitrile crystal. The symmetry-constrained relaxation is compared with two symmetry-unconstrained relaxations, one starting from the observed X-ray structure and the other one from a structure obtained after a optimization of the atoms positions within the observed unit cell. According to the procedure employed for the crystal relaxation, three different energy minima with similar energies are found.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 33, Issues 1–3, April 2005, Pages 212-217
نویسندگان
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