کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376756 | 1504332 | 2006 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
New low symmetry low energy structures of 11-atom bare germanium clusters: A density functional theory study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The previously reported density functional theory (DFT) calculations at the hybrid B3LYP level on 11-vertex germanium clusters Ge11z(z=-2,0,+2,+4) have been extended to less symmetrical structures starting from lower symmetry (Cs or C2v) structures. In addition, normal modes of imaginary vibrational frequencies less than 100Â cmâ1 were followed that had been ignored in previous work. No new global minima were found for Ge112- and Ge114+. However, new structures with little or no symmetry obeying the Wade-Mingos rules were found for Ge11 and Ge112+ having lower energies than any of the previously reported structures. Thus the new global minima for Ge11 and Ge112+ were found to be a Cs capped [10]-deltahedron (3,4,4-tricapped square antiprism) and a C1 bicapped [9]-deltahedron, respectively.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 327, Issues 2â3, 11 September 2006, Pages 344-350
Journal: Chemical Physics - Volume 327, Issues 2â3, 11 September 2006, Pages 344-350
نویسندگان
R.B. King, I. Silaghi-Dumitrescu, A. Lupan,