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

Weihong Zhang, Quan Zhou, Honghao Tang, Xu Liu, Huaiyu Ye, Sau Wee Koh, Guoqi Zhang

Research output: Chapter in Book/Conference proceedings/Edited volumeConference contributionScientificpeer-review

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.
Original languageEnglish
Title of host publication2020 21st International Conference on Electronic Packaging Technology (ICEPT)
Subtitle of host publicationProceedings
Pages1-4
Number of pages4
ISBN (Electronic)978-1-7281-6826-5
DOIs
Publication statusPublished - 2020
Event21st International Conference on Electronic Packaging Technology, ICEPT 2020 - Guangzhou, China
Duration: 12 Aug 202015 Aug 2020

Conference

Conference21st International Conference on Electronic Packaging Technology, ICEPT 2020
CountryChina
CityGuangzhou
Period12/08/2015/08/20

Keywords

  • DFT
  • adsorption
  • benzotriazole
  • copper cluster
  • surface structure

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