کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5496960 | 1399877 | 2017 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A theoretical study of the lowest-energy PtPd co-doped silicon clusters: Chirality and fluxional transformation
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موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک و نجوم (عمومی)
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چکیده انگلیسی
The lowest-energy structures of PtPdSiqn (n=1-7; q=0,±1) clusters are searched based on the PSO algorithm implemented in the CALYPSO code and the first-principle DFT-D computations implemented in DMol3 code. Interestingly, the chirality has been found for the lowest-energy structures of the neutral and charged PtPdSi4, neutral and anionic PtPdSi5, and cationic PtPdSi7 clusters. The first principles molecular dynamics (MD) simulations show that the fluxional transformation between the chiral configurations for neutral PtPdSi4 cluster can take place at 400 K, which is also confirmed by the rather small transformation barrier. The equivalent atoms involved in the bond breaking and formation, as well as the other atoms (modulator), may facilitate the dynamical behavior. The current finding is thus beyond imagination. It is noticeable that the current study provides a potential way to create interesting cluster with chirality and transformation, based on silicon.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physics Letters A - Volume 381, Issue 9, 3 March 2017, Pages 873-878
Journal: Physics Letters A - Volume 381, Issue 9, 3 March 2017, Pages 873-878
نویسندگان
Peng Lv, Zhansheng Lu, Feng Yang, Yi Zhang, Xinwei Yang, Guoliang Xu, Zongxian Yang,