A DFT Model Study about Structure Sensitivity for Benzotriazole Adsorption on Copper Surfaces and Nano Cluster

Conference paper (2020)

Authors

Weihong Zhang Shenzhen Institute of Wide-bandgap Semiconductors
Quan Zhou Ministry of Education, Chongqing University
Honghao Tang Shenzhen Institute of Wide-bandgap Semiconductors, Ministry of Education, Southern University of Science and Technology
X. Liu Shenzhen Institute of Wide-bandgap Semiconductors, Electronic Components, Technology and Materials - EEMCS
H. Ye Shenzhen Institute of Wide-bandgap Semiconductors, Southern University of Science and Technology, Electronic Components, Technology and Materials - EEMCS , Ministry of Education
Sau Wee Koh Huawei Technologies
Kouchi Zhang Electronic Components, Technology and Materials - EEMCS
Research Group
Electronic Components, Technology and Materials (EEMCS) (TU Delft)
DFT Adsorption Surface structure Benzotriazole Copper cluster
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Published Date

2020

Language

English

Reuse Rights

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Faculty

Electrical Engineering, Mathematics and Computer Science

Department

Microelectronics

Research Group

Electronic Components, Technology and Materials

Abstract

As an outstanding corrosion inhibitor for copper, the adsorption behavior of benzotriazole on copper nano cluster has been investigated and compared with copper (111), (100) and (110) surfaces by means of density functional theory (DFT) calculations. Calculations reveal that benzotriazole has chemical adsorption on different copper surfaces and copper nano cluster when its N2-N3 bond is placed down on them. Also, the adsorption energy and closest interatomic distance show strong dependence on the surface structure, which indicates its ability to passivate the reactive under-coordinated surface sites. Relatively strong chemical bond between the copper cluster and the adsorbate is found to form. The chemisorption mechanism and the local structure of benzotriazole on copper surfaces and nano cluster are also discussed and presented.

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