Molecular dynamics study of one dimensional nanoscale Si/SiO2 interfaces

被引：1

作者：

Carlos Castro-Palacio, Juan ^{[1
]}

Velazquez-Abad, Luisberis ^{[2
]}

Fernandez, Michael ^{[3
]}

Quintin Cuador-Gil, Jose ^{[1
]}

机构：

[1] Univ Pinar del Rio, Dept Fis, Pinar Del Rio 20100, Cuba

[2] Univ Catolica Norte, Dept Fis, Antofagasta, Chile

[3] Univ Ottawa, Dept Chem, Ctr Catalysis Res & Innovat, Ottawa, ON K1N 6N5, Canada

来源：

EUROPEAN PHYSICAL JOURNAL D | 2013年 / 67卷 / 05期

关键词：

SILICA; SIO2;

D O I：

10.1140/epjd/e2013-30733-2

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

Classical molecular dynamics (CMD) simulations were carried out to optimize silicon oxide interfaces with (100), (111), and (110) silicon surfaces. A three body interatomic potential (modified version of Stillinger-Weber) was used to model the interactions between the species. The resulting overall stress energies and average bond lengths and angles from CDM calculations were compared to previous density functional theory (DFT) calculations. The comparison yields similar trends in the stress energy and shows a good agreement for the bond lengths and angles. Perspectives for large scale molecular dynamics simulations on these systems are discussed.

引用

页数：5

共 24 条

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