MD trajectories of semiconductor-water interfaces and relaxed atomic structures of semiconductor surfaces

Zhendong Guo^1*, Francesco Ambrosio¹, Wei Chen², Patrick Gono¹, Alfredo Pasquarello^1*

1 Chaire de Simulation à l’Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

2 Institute of Condensed Matter and Nanoscience (IMCN), Université catholique de Louvain, 1348 Louvain-la-Neuve, Belgium

* Corresponding authors emails: zhendong.guo@epfl.ch, alfredo.pasquarello@epfl.ch

DOI10.24435/materialscloud:2019.0029/v1 [version v1]

Publication date: Jun 02, 2019

How to cite this record

Zhendong Guo, Francesco Ambrosio, Wei Chen, Patrick Gono, Alfredo Pasquarello, MD trajectories of semiconductor-water interfaces and relaxed atomic structures of semiconductor surfaces, Materials Cloud Archive 2019.0029/v1 (2019), doi: 10.24435/materialscloud:2019.0029/v1.

Description

This entry includes the MD trajectories of several semiconductor-water interfaces generated with ab initio molecular dynamics using the rVV10 density functional at the temperature of 350 K. Eight semiconductor surfaces are considered, namely GaAs(110), GaP(110), GaN(10-10), CdS(10-10), ZnO(10-10), SnO2(110), rutile TiO2(110) and anatase TiO2(101). For GaAs, GaP and anatase TiO2, the trajectories for the interfaces with both the molecular and the dissociative adsorption mode of water are provided. In addition, the relaxed atomic structures of the semiconductor surfaces used to calculate the ionization potential (IP) reported in [Chem. Mater. 2018, 30, 94−111] are added.

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Files

File name	Size	Description
IP.zip MD5md5:52c796b798ecfe613f339b22d72a04da	45.2 KiB	The relaxed structures of semiconductor surfaces adopted to calculate the ionization potential (IP) reported in Chem. Mater. 2018, 30, 94−111.
README.txt MD5md5:466af46acc2ee209f75ec9b13eb40b24	1.7 KiB	Description of the file contents.
GaAs_H2O_trajectory_molecular.zip MD5md5:83710ecd3bd877116439cd76292b0f26	140.3 MiB	The MD trajectory for the GaAs-H2O interface with the molecular adsorption mode of water.
GaP_H2O_trajectory_dissociative.zip MD5md5:7cabb7cc25297f46e95da546ab631ac5	112.4 MiB	The MD trajectory for the GaP-H2O interface with the dissociative adsorption mode of water.
anatase_TiO2_H2O_trajectory_dissociative.zip MD5md5:9e16554dac72f17384a52fd4d7bb0db9	198.2 MiB	The MD trajectory for the anatase TiO2-H2O interface with the dissociative adsorption mode of water.
anatase_TiO2_H2O_trajectory_molecular.zip MD5md5:68468e1b2770b671a994567bcb9551e9	158.2 MiB	The MD trajectory for the anatase TiO2-H2O interface with the molecular adsorption mode of water.
GaN_H2O_trajectory_dissociative.zip MD5md5:02f7648f6bb96cc0a86f461b990f3188	123.2 MiB	The MD trajectory for the GaN-H2O interface with the dissociative adsorption mode of water.
GaP_H2O_trajectory_molecular.zip MD5md5:51ad8f1efcfb1ec0328192dc63be9f6d	112.8 MiB	The MD trajectory for the GaP-H2O interface with the molecular adsorption mode of water.
GaAs_H2O_trajectory_dissociative.zip MD5md5:8673aabca3a66e657056fdcc2ca850d9	84.5 MiB	The MD trajectory for the GaAs-H2O interface with the dissociative adsorption mode of water.
ZnO_H2O_trajectory_mixed.zip MD5md5:b985775a71f5ceaa4aea2e5df5b11db9	154.2 MiB	The MD trajectory for the ZnO-H2O interface showing a coexistence of molecular and dissociative adsorption modes of water.
SnO2_H2O_trajectory_mixed.zip MD5md5:982aa3c30eaf4f5062ec0ed220ed2bb3	198.8 MiB	The MD trajectory for the SnO2-H2O interface showing a coexistence of molecular and dissociative adsorption modes of water.
rutile_TiO2_H2O_trajectory_molecular.zip MD5md5:f1db2f98bdfd6b0f7076f6f5f289501f	182.2 MiB	The MD trajectory for the rutile TiO2-H2O interface with the molecular adsorption mode of water
CdS_H2O_trajectory_molecular.zip MD5md5:b6041040c01a2f172a34094ab9d31bae	133.4 MiB	The MD trajectory for the CdS-H2O interface with the molecular adsorption mode of water.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference

Z. Guo, F. Ambrosio, W. Chen, P. Gono, A. Pasquarello, Chemistry of Materials 30, 94-111, (2018) doi:10.1021/acs.chemmater.7b02619

Keywords

MD trajectory semiconductor-water interface rVV10 functional

Version history:

2019.0029/v1 (version v1) [This version]	Jun 02, 2019	DOI10.24435/materialscloud:2019.0029/v1

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materialscloud:2019.0029/v1