Title of article
Surface reconstruction of MoS2 to Mo2S3
Author/Authors
Tiwari، نويسنده , , Ravi K. and Yang، نويسنده , , Jianshu and Saeys، نويسنده , , Mark and Joachim، نويسنده , , Christian، نويسنده ,
Issue Information
هفته نامه با شماره پیاپی سال 2008
Pages
6
From page
2628
To page
2633
Abstract
The effect of thermal treatments up to 1300 K on the surface structure of MoS2 was studied using scanning tunneling microscopy. The surface of MoS2 remained atomically perfect up to 1200 K. Above 1300 K, a reconstruction of the top layers of MoS2 to Mo2S3 was observed, leading to one-dimensional atomic double rows on the reconstructed surface. First principles based thermodynamic calculations indicate that the thermodynamically preferred surface is the sulfur rich (0 0 1) termination. Low voltage STM simulations using the ESQC method show good agreement with experimental images.
Keywords
Ab initio quantum chemical methods and calculations , Density functional calculations , Scanning tunneling microscopy , electron transport , Surface relaxation and reconstruction , phase transition
Journal title
Surface Science
Serial Year
2008
Journal title
Surface Science
Record number
1703586
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