First-principles identification of two- and four-membered-ring hybrid structures of silica nanorings

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...

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Veröffentlicht in:Physics letters. A 2009-11, Vol.373 (47), p.4376-4380
Hauptverfasser: Xi, Zexiao, Zhao, Mingwen, He, Tao, Zhang, Xuejuan, Zhang, Hongyu, Wang, Zhenhai, Hou, Keyu, Fan, Yingcai, Liu, Xiangdong, Xia, Yueyuan
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Sprache:eng
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Zusammenfassung: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 (SiO 2) n clusters with n < 24 , the nanochains composed of 2-4MRs (2-4MR-NCs) are more stable than other kinds of NRs and NCs. When n > 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.
ISSN:0375-9601
1873-2429
DOI:10.1016/j.physleta.2009.09.062