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

doi:10.1109/ICEPT50128.2020.9202975

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

Electronic Components, Technology and Materials

Research output: Chapter in Book/Conference proceedings/Edited volume › Conference contribution › Scientific › peer-review

1 Citation (Scopus)

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 language	English
Title of host publication	2020 21st International Conference on Electronic Packaging Technology (ICEPT)
Subtitle of host publication	Proceedings
Pages	1-4
Number of pages	4
ISBN (Electronic)	978-1-7281-6826-5
DOIs	https://doi.org/10.1109/ICEPT50128.2020.9202975
Publication status	Published - 2020
Event	21st International Conference on Electronic Packaging Technology, ICEPT 2020 - Guangzhou, China Duration: 12 Aug 2020 → 15 Aug 2020

Conference

Conference	21st International Conference on Electronic Packaging Technology, ICEPT 2020
Country/Territory	China
City	Guangzhou
Period	12/08/20 → 15/08/20

Keywords

DFT
adsorption
benzotriazole
copper cluster
surface structure

Access to Document

10.1109/ICEPT50128.2020.9202975

Cite this

@inproceedings{11cdab60b7ae4a3ca27cc27cc88ee028,

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

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.",

keywords = "DFT, adsorption, benzotriazole, copper cluster, surface structure",

author = "Weihong Zhang and Quan Zhou and Honghao Tang and Xu Liu and Huaiyu Ye and Koh, {Sau Wee} and Guoqi Zhang",

year = "2020",

doi = "10.1109/ICEPT50128.2020.9202975",

language = "English",

isbn = "978-1-7281-6827-2",

pages = "1--4",

booktitle = "2020 21st International Conference on Electronic Packaging Technology (ICEPT)",

note = "21st International Conference on Electronic Packaging Technology, ICEPT 2020 ; Conference date: 12-08-2020 Through 15-08-2020",

}

Zhang, W, Zhou, Q, Tang, H, Liu, X , Ye, H, Koh, SW & Zhang, G 2020, A DFT Model Study about Structure Sensitivity for Benzotriazole Adsorption on Copper Surfaces and Nano Cluster. in 2020 21st International Conference on Electronic Packaging Technology (ICEPT): Proceedings. pp. 1-4, 21st International Conference on Electronic Packaging Technology, ICEPT 2020, Guangzhou, China, 12/08/20. https://doi.org/10.1109/ICEPT50128.2020.9202975

A DFT Model Study about Structure Sensitivity for Benzotriazole Adsorption on Copper Surfaces and Nano Cluster. / Zhang, Weihong; Zhou, Quan; Tang, Honghao et al.
2020 21st International Conference on Electronic Packaging Technology (ICEPT): Proceedings. 2020. p. 1-4.

Research output: Chapter in Book/Conference proceedings/Edited volume › Conference contribution › Scientific › peer-review

TY - GEN

T1 - A DFT Model Study about Structure Sensitivity for Benzotriazole Adsorption on Copper Surfaces and Nano Cluster

AU - Zhang, Weihong

AU - Zhou, Quan

AU - Tang, Honghao

AU - Liu, Xu

AU - Ye, Huaiyu

AU - Koh, Sau Wee

AU - Zhang, Guoqi

PY - 2020

Y1 - 2020

N2 - 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.

AB - 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.

KW - DFT

KW - adsorption

KW - benzotriazole

KW - copper cluster

KW - surface structure

UR - http://www.scopus.com/inward/record.url?scp=85093359624&partnerID=8YFLogxK

U2 - 10.1109/ICEPT50128.2020.9202975

DO - 10.1109/ICEPT50128.2020.9202975

M3 - Conference contribution

SN - 978-1-7281-6827-2

SP - 1

EP - 4

BT - 2020 21st International Conference on Electronic Packaging Technology (ICEPT)

T2 - 21st International Conference on Electronic Packaging Technology, ICEPT 2020

Y2 - 12 August 2020 through 15 August 2020

ER -

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

Abstract

Conference

Keywords

Access to Document

Other files and links

Fingerprint

Cite this