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

• Published in: Physics letters. A Vol. 373; no. 47; pp. 4376 - 4380
• Main Authors: Xi, Zexiao, Zhao, Mingwen, He, Tao, Zhang, Xuejuan, Zhang, Hongyu, Wang, Zhenhai, Hou, Keyu, Fan, Yingcai, Liu, Xiangdong, Xia, Yueyuan
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 23-11-2009
• Subjects: Electronic structure; First-principle calculation; IR spectra; Silica cluster; Silica cluster; First-principle calculation; Electronic structure; IR spectra; 71.15.Dx; 61.46.Df
• ISSN: 0375-9601; 1873-2429
• DOI: 10.1016/j.physleta.2009.09.062

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.