Theoretical characterization of layered silica nanostructures from first-principles prediction

被引：9

作者：

Zhou, Hongcai

Xi, Zexiao

Zhao, Mingwen ^{[1
]}

机构：

[1] Shandong Univ, Sch Phys, Jinan 250100, Shandong, Peoples R China

来源：

PHYSICS LETTERS A | 2014年 / 378卷 / 45期

基金：

中国国家自然科学基金;

关键词：

Silica layered structure; Phonon spectrum; Electron transfer; Nanotube; First-principles calculation; ELECTRONIC-STRUCTURES; NANOTUBES; CLUSTERS; OXIDE; MONOLAYER; STABILITY; SURFACES; MODELS;

D O I：

10.1016/j.physleta.2014.09.025

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Using first-principles calculations, we study the structural, mechanical and electronic properties of the layered silica nanostructures built on base of silica bilayers consisting of four- and six-membered Si-O ring (4 MR and 6 MR) units. These silica nanostructures have high stability and good flexibility comparable to graphene and can serve as a promising precursor for the fabrication of well-ordered silica nanotubes. The porous structure and wide band gap of the silica nanomaterials may find applications in gas separation, slow-release microcapsules, and catalyst supports. (C) 2014 Elsevier B.V. All rights reserved.

引用

收藏

页码：3348 / 3353

页数：6

相关论文

共 51 条

[31] Hydrophobic Behavior of Dehydroxylated Silica Surfaces: A B3LYP Periodic Study [J].

Tosoni, Sergio ;

Civalleri, Bartolomeo ;

Ugliengo, Piero .

JOURNAL OF PHYSICAL CHEMISTRY C, 2010, 114 (47) :19984-19992

[32] Si3Oy (y=1-6) clusters: Models for oxidation of silicon surfaces and defect sites in bulk oxide materials [J].

Wang, LS ;

Nicholas, JB ;

Dupuis, M ;

Wu, HB ;

Colson, SD .

PHYSICAL REVIEW LETTERS, 1997, 78 (23) :4450-4453

[33] Materials science -: Single-walled 4 Å carbon nanotube arrays [J].

Wang, N ;

Tang, ZK ;

Li, GD ;

Chen, JS .

NATURE, 2000, 408 (6808) :50-51

[34] Atomic structure of a thin silica film on a Mo(112) substrate:: A two-dimensional network of SiO4 tetrahedra -: art. no. 076103 [J].

Weissenrieder, J ;

Kaya, S ;

Lu, JL ;

Gao, HJ ;

Shaikhutdinov, S ;

Freund, HJ ;

Sierka, M ;

Todorova, TK ;

Sauer, J .

PHYSICAL REVIEW LETTERS, 2005, 95 (07)

[35] Silica coated single walled carbon nanotubes [J].

Whitsitt, EA ;

Barron, AR .

NANO LETTERS, 2003, 3 (06) :775-778

[36] Modeling vitreous silica bilayers [J].

Wilson, Mark ;

Kumar, Avishek ;

Sherrington, David ;

Thorpe, M. F. .

PHYSICAL REVIEW B, 2013, 87 (21)

[37] Tuning the electronic structure of ultrathin crystalline silica films on Ru(0001) [J].

Wlodarczyk, R. ;

Sierka, M. ;

Sauer, J. ;

Loeffler, D. ;

Uhlrich, J. J. ;

Yu, X. ;

Yang, B. ;

Groot, I. M. N. ;

Shaikhutdinov, S. ;

Freund, H. -J. .

PHYSICAL REVIEW B, 2012, 85 (08)

[38] Magic silica clusters as nanoscale building units for super-(tris)tetrahedral materials [J].

Wojdel, JC ;

Zwijnenburg, MA ;

Bromley, ST .

CHEMISTRY OF MATERIALS, 2006, 18 (06) :1464-1469

[39] Theoretical Models of Silica Nanorings: First-Principles Calculations [J].

Xi, Zexiao ;

Zhao, Mingwen ;

Zhang, Ruiqin ;

Yan, Shishen ;

He, Tao ;

Li, Weifeng ;

Zhang, Xuejuan ;

Lin, Xiaohang ;

Wang, Zhenhai ;

Liu, Xiangdong ;

Ma, Yueyuan .

JOURNAL OF PHYSICAL CHEMISTRY C, 2008, 112 (44) :17071-17075

[40] ELECTRONIC AND OPTICAL-PROPERTIES OF ALL POLYMORPHIC FORMS OF SILICON DIOXIDE [J].

XU, YN ;

CHING, WY .

PHYSICAL REVIEW B, 1991, 44 (20) :11048-11059

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