Surface reconstruction on stishovite SiO2, HfO2 and rutile TiO2 (001)

doi:10.1088/1674-1056/20/2/026801

Abstract This paper systematically investigates the surface reconstruction processes and patterns on stishovite SiO₂, HfO₂ and rutile TiO₂ (001) by using classical molecular dynamics. It is found that these three surfaces relax instead of reconstruction at 0 K, and have little possibility to reconstruct below 40 K. Above 40 K, surface reconstructions take place as collective atomic motion which can be speeded by higher temperature or compressed strain. Several reconstruction patterns with approximate surface energies are found, and electrostatic potentials on them are also provided in comparison with possible microscopic results.

Keywords: surface reconstruction molecular dynamics oxides

Received: 16 July 2010
Revised: 24 August 2010
Accepted manuscript online:

PACS:	68.35.B-	(Structure of clean surfaces (and surface reconstruction))
	71.15.Pd	(Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 10964003), the Natural Science Foundation of Gansu Province (Grant No. 096RJZA102), Specialized Research Fund for the Doctoral Program of Higher Education (Grant No. 20096201120002) and the China Postdoctoral Science Foundation (Grant No. 20100470886).

Cite this article:

Tang Fu-Ling(汤富领), Yue Rui(岳瑞), and Lu Wen-Jiang(路文江) Surface reconstruction on stishovite SiO₂, HfO₂ and rutile TiO₂ (001) 2011 Chin. Phys. B 20 026801

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Surface reconstruction on stishovite SiO2, HfO2 and rutile TiO2 (001)

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Surface reconstruction on stishovite SiO₂, HfO₂ and rutile TiO₂ (001)