Issue 98, 2014

In search of new reconstructions of (001) α-quartz surface: a first principles study

Abstract

Using Born–Oppenheimer molecular dynamics (BOMD) simulations and “static” density functional theory (DFT) calculations, the stability of cleaved and reconstructed α-SiO2(001) surfaces was studied. We found reconstructions (“dense”, 2 × 2 reoptimized “dense”, and 3 × 3 reoptimized “dense”) which minimize the surface energy. The analysis of the surface energies shows that the cleaved surface reconstructs to the 2 × 2 reoptimized “dense” surface having a surface energy around 10% smaller than the “dense” surface. The results suggest that the optimization of Si–Si and Si–O distances at top surface layers plays the key role in stabilizing the 2 × 2 “dense” surface over the well-known “dense” surface.

Graphical abstract: In search of new reconstructions of (001) α-quartz surface: a first principles study

Supplementary files

Article information

Article type
Communication
Submitted
18 Sep 2014
Accepted
17 Oct 2014
First published
21 Oct 2014
This article is Open Access
Creative Commons BY license

RSC Adv., 2014,4, 55599-55603

Author version available

In search of new reconstructions of (001) α-quartz surface: a first principles study

O. I. Malyi, V. V. Kulish and C. Persson, RSC Adv., 2014, 4, 55599 DOI: 10.1039/C4RA10726H

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