کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1563757 | 999620 | 2009 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The preference of synthesis modes and routes of stable Aln+m (n + m â¤Â 13) clusters
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مکانیک محاسباتی
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چکیده انگلیسی
By using linear synchronous transit (LST) and quadratic synchronous transit (QST) methods, the formation routes of stable Aln (n = 2-13) clusters assembled by two small clusters have been investigated in the framework of first-principles calculation. The addition of one sole atom to a cluster, i.e., the growth process, is generally automatic exothermic reaction, except for the growth of non-crystal configurations on the basis of crystal clusters. For the association of one cluster with another, i.e., the coalescence process, there usually exists reaction energy barrier ÎER-T. Comparison of the reaction heats ÎHR-P and activation energy ÎER-T suggests that the coalescence processes are more favorable than the growth processes for Aln (n = 2-13) clusters. In the coalescence processes, the clusters with typical crystal symmetry elements, i.e., the crystal clusters, have higher formation ability than those with fivefold or tenfold symmetry axes, i.e., the non-crystal clusters. The formation with non-crystal Al7 cluster as a precursor, i.e., Alm + Al7 â Alm+7, is most preferable in energetics among the coalescence routes considered.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 44, Issue 3, January 2009, Pages 881-887
Journal: Computational Materials Science - Volume 44, Issue 3, January 2009, Pages 881-887
نویسندگان
P. Peng, G.F. Li, Z.A. Tian, K.J. Dong, R.S. Liu,