Publication date: Jun 02, 2019
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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File name | Size | Description |
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IP.zip
MD5md5:52c796b798ecfe613f339b22d72a04da
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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
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1.7 KiB | Description of the file contents. |
GaAs_H2O_trajectory_molecular.zip
MD5md5:83710ecd3bd877116439cd76292b0f26
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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133.4 MiB | The MD trajectory for the CdS-H2O interface with the molecular adsorption mode of water. |
2019.0029/v1 (version v1) [This version] | Jun 02, 2019 | DOI10.24435/materialscloud:2019.0029/v1 |