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

页码：3348 / 3353

页数：6