Theoretical models of silica nanorings: First-principles calculations

Zexiao Xi; Mingwen Zhao; Ruiqin Zhang; Shishen Yan; Tao He; Weifeng Li; Xuejuan Zhang; Xiaohang Lin; Zhenhai Wang; Xiangdong Liu; Yueyuan Xia

doi:10.1021/jp803668y

Theoretical models of silica nanorings: First-principles calculations

Zexiao Xi, Mingwen Zhao, Ruiqin Zhang, Shishen Yan, Tao He, Weifeng Li, Xuejuan Zhang, Xiaohang Lin, Zhenhai Wang, Xiangdong Liu, Yueyuan Xia

Centre of Super-Diamond and Advanced Films

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

3 Citations (Scopus)

Abstract

We performed first-principles calculations on silica nanorings (NRs) designed via the assembly of two- (2MR), three- (3MR), four- (4MR), and six-membered rings (6MR) in a number of different ways. The stable configurations, energetics, and electronic structures of these NRs are presented. The most stable configurations were found to be size-dependent and to possess different structural features at different size ranges. For small-size silica NRs (SiO₂)_n with n <12, the configurations with 2MR-3MR hybrid structures (2-3MR-NRs) were energetically most stable. For 12 <n <22, the NRs formed from linked 2MRs (2MR-NRs) became most favorable. For n > 22, the configurations composed of uniformly hybrid 2MRs and 4MRs (2-4MR-NRs) were the most stable structures. The 2-4MR-NRs had the narrowest HOMO-LUMO gaps, which decreased with decreasing n. © 2008 American Chemical Society.

Original language	English
Pages (from-to)	17071-17075
Journal	The Journal of Physical Chemistry C
Volume	112
Issue number	44
DOIs	https://doi.org/10.1021/jp803668y
Publication status	Published - 6 Nov 2008

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@article{971366ebf4a049eeadf8e5341ac74af7,

title = "Theoretical models of silica nanorings: First-principles calculations",

abstract = "We performed first-principles calculations on silica nanorings (NRs) designed via the assembly of two- (2MR), three- (3MR), four- (4MR), and six-membered rings (6MR) in a number of different ways. The stable configurations, energetics, and electronic structures of these NRs are presented. The most stable configurations were found to be size-dependent and to possess different structural features at different size ranges. For small-size silica NRs (SiO2)n with n <12, the configurations with 2MR-3MR hybrid structures (2-3MR-NRs) were energetically most stable. For 12 22, the configurations composed of uniformly hybrid 2MRs and 4MRs (2-4MR-NRs) were the most stable structures. The 2-4MR-NRs had the narrowest HOMO-LUMO gaps, which decreased with decreasing n. {\textcopyright} 2008 American Chemical Society.",

author = "Zexiao Xi and Mingwen Zhao and Ruiqin Zhang and Shishen Yan and Tao He and Weifeng Li and Xuejuan Zhang and Xiaohang Lin and Zhenhai Wang and Xiangdong Liu and Yueyuan Xia",

year = "2008",

month = nov,

day = "6",

doi = "10.1021/jp803668y",

language = "English",

volume = "112",

pages = "17071--17075",

journal = "The Journal of Physical Chemistry C",

issn = "1932-7447",

publisher = "American Chemical Society",

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TY - JOUR

T1 - Theoretical models of silica nanorings

T2 - First-principles calculations

AU - Xi, Zexiao

AU - Zhao, Mingwen

AU - Zhang, Ruiqin

AU - Yan, Shishen

AU - He, Tao

AU - Li, Weifeng

AU - Zhang, Xuejuan

AU - Lin, Xiaohang

AU - Wang, Zhenhai

AU - Liu, Xiangdong

AU - Xia, Yueyuan

PY - 2008/11/6

Y1 - 2008/11/6

N2 - We performed first-principles calculations on silica nanorings (NRs) designed via the assembly of two- (2MR), three- (3MR), four- (4MR), and six-membered rings (6MR) in a number of different ways. The stable configurations, energetics, and electronic structures of these NRs are presented. The most stable configurations were found to be size-dependent and to possess different structural features at different size ranges. For small-size silica NRs (SiO2)n with n <12, the configurations with 2MR-3MR hybrid structures (2-3MR-NRs) were energetically most stable. For 12 22, the configurations composed of uniformly hybrid 2MRs and 4MRs (2-4MR-NRs) were the most stable structures. The 2-4MR-NRs had the narrowest HOMO-LUMO gaps, which decreased with decreasing n. © 2008 American Chemical Society.

AB - We performed first-principles calculations on silica nanorings (NRs) designed via the assembly of two- (2MR), three- (3MR), four- (4MR), and six-membered rings (6MR) in a number of different ways. The stable configurations, energetics, and electronic structures of these NRs are presented. The most stable configurations were found to be size-dependent and to possess different structural features at different size ranges. For small-size silica NRs (SiO2)n with n <12, the configurations with 2MR-3MR hybrid structures (2-3MR-NRs) were energetically most stable. For 12 22, the configurations composed of uniformly hybrid 2MRs and 4MRs (2-4MR-NRs) were the most stable structures. The 2-4MR-NRs had the narrowest HOMO-LUMO gaps, which decreased with decreasing n. © 2008 American Chemical Society.

UR - http://www.scopus.com/inward/record.url?scp=56749185789&partnerID=8YFLogxK

UR - https://www.scopus.com/record/pubmetrics.uri?eid=2-s2.0-56749185789&origin=recordpage

U2 - 10.1021/jp803668y

DO - 10.1021/jp803668y

M3 - RGC 21 - Publication in refereed journal

SN - 1932-7447

VL - 112

SP - 17071

EP - 17075

JO - The Journal of Physical Chemistry C

JF - The Journal of Physical Chemistry C

IS - 44

ER -

Theoretical models of silica nanorings: First-principles calculations

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