کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1861865 | 1037545 | 2009 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles identification of two- and four-membered-ring hybrid structures of silica nanorings
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک و نجوم (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
We performed first-principles calculations to study the energetics, IR spectra, and electronic structures of silica nanorings (NR) consisting of two- and four-membered ring (2-4MR) units. A comparison study of other silica clusters, such as nanochains (NC) and nanorings formed by two-membered rings (2MRs) was made. The results show that for small-size (SiO2)n clusters with n<24n<24, the nanochains composed of 2-4MRs (2-4MR-NCs) are more stable than other kinds of NRs and NCs. When n>24n>24 the 2-4MR-NRs structures become energetically favorable. 2-4MR-NRs have the narrowest HOMO–LUMO gaps which increase with increasing cluster size, distinctive IR spectra characterized by several peaks at the 1000–1150 cm−1 region.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physics Letters A - Volume 373, Issue 47, 23 November 2009, Pages 4376–4380
Journal: Physics Letters A - Volume 373, Issue 47, 23 November 2009, Pages 4376–4380
نویسندگان
Zexiao Xi, Mingwen Zhao, Tao He, Xuejuan Zhang, Hongyu Zhang, Zhenhai Wang, Keyu Hou, Yingcai Fan, Xiangdong Liu, Yueyuan Xia,