کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1812628 | 1525243 | 2009 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles study on mixed Sinâ1N (n=1-19) clusters
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The mixed Sinâ1N (n=2-19) clusters have been investigated systematically using full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO-MD) method and Amsterdam Density Functional (ADF) program with TZ2P basis set in conjunction with self-consistent field (SCF). Their ionization potentials (IPs), electron affinities (EAs), dipole moments μ, constant volume heat capacity per atom Cv are computed. Based on the Mulliken population analyses, it is found that some of charge is transferred from the Si atoms into the nitrogen atom. Compared with other structures, most of the substitutional structures with three Si-N bonds are more stable. Our calculated results suggest that the N impurity atom improves the stability of the mixed clusters.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 404, Issues 12â13, 1 June 2009, Pages 1679-1685
Journal: Physica B: Condensed Matter - Volume 404, Issues 12â13, 1 June 2009, Pages 1679-1685
نویسندگان
Bao-Xing Li, Gui-ying Wang, Wang-feng Ding, Xiao-jun Ren, Jian-zhu Ye,