کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9670425 | 1450402 | 2005 | 13 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The existence of atomic-like states of silicon in siloxanic networks: A DFT approach
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی کامپیوتر
سخت افزارها و معماری
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: The existence of atomic-like states of silicon in siloxanic networks: A DFT approach The existence of atomic-like states of silicon in siloxanic networks: A DFT approach](/preview/png/9670425.png)
چکیده انگلیسی
In this paper, we intend to demonstrate the possible presence of atomic-silicon cryptates in siloxanic networks by using a density functional approach. Since model molecules have been employed to model the candidate sites to host atomic silicon, we found that metastable adducts can be formed only in regions where the siloxanic network is not subjected to steric constraints; differently, stationary states are unstable in highly reticulated siloxanic networks. Our conclusions reveal that Si atom is kept at the surface in atomic-like configuration by Ï charge donation from oxo-oxygen atoms into the empty Si pÏ orbital and by Ï charge back-donation from singly occupied Si 3pÏ orbitals into empty Ï* model molecule orbitals.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Microelectronic Engineering - Volume 81, Issues 2â4, August 2005, Pages 448-460
Journal: Microelectronic Engineering - Volume 81, Issues 2â4, August 2005, Pages 448-460
نویسندگان
G. Giorgi, P. Belanzoni, G.F. Cerofolini, A. Sgamellotti,