First principle calculations of benzotriazole adsorption onto clean Cu(1 1 1)

Yong Jiang; James Adams

doi:10.1016/S0039-6028(03)00277-2

First principle calculations of benzotriazole adsorption onto clean Cu(1 1 1)

Yong Jiang, James Adams

Chemical Engineering

Research output: Contribution to journal › Article › peer-review

70 Scopus citations

Abstract

The adsorption of benzotriazole (BTAH or C₆N₃H₅) on a Cu(1 1 1) surface is investigated by using first principle density functional theory calculations (VASP). It is found that BTAH can be physisorbed (<0.1 eV) or weakly chemisorbed (∼0.43 eV) onto Cu(1 1 1), and the chemical bond is formed through nitrogen sp² lone pairs. The weak chemisorption can be stabilized by reaction with neighboring protonphilic radicals, like OH^-. Furthermore, the geometries and associated energies of intermolecular hydrogen bonds between adsorbates on Cu(1 1 1) are also calculated. A model of the first layer of BTAH/BTA^- on Cu(1 1 1) surface is developed based on a hydrogen bond network structure.

Original language	English (US)
Pages (from-to)	428-442
Number of pages	15
Journal	Surface Science
Volume	529
Issue number	3
DOIs	https://doi.org/10.1016/S0039-6028(03)00277-2
State	Published - Apr 10 2003

Keywords

Ab initio quantum chemical methods and calculations
Aromatics
Chemisorption
Copper
Density functional calculations
Metallic surfaces
Physical adsorption

ASJC Scopus subject areas

Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films
Materials Chemistry

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10.1016/S0039-6028(03)00277-2

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title = "First principle calculations of benzotriazole adsorption onto clean Cu(1 1 1)",

abstract = "The adsorption of benzotriazole (BTAH or C6N3H5) on a Cu(1 1 1) surface is investigated by using first principle density functional theory calculations (VASP). It is found that BTAH can be physisorbed (<0.1 eV) or weakly chemisorbed (∼0.43 eV) onto Cu(1 1 1), and the chemical bond is formed through nitrogen sp2 lone pairs. The weak chemisorption can be stabilized by reaction with neighboring protonphilic radicals, like OH-. Furthermore, the geometries and associated energies of intermolecular hydrogen bonds between adsorbates on Cu(1 1 1) are also calculated. A model of the first layer of BTAH/BTA- on Cu(1 1 1) surface is developed based on a hydrogen bond network structure.",

keywords = "Ab initio quantum chemical methods and calculations, Aromatics, Chemisorption, Copper, Density functional calculations, Metallic surfaces, Physical adsorption",

author = "Yong Jiang and James Adams",

note = "Funding Information: This project was sponsored by the National Science Foundation under grant number NSF-DMI 9974381. The authors wish to express their sincerest thanks to Dr. Georg Kresse and his group of the University of Vienna, Austria, for their technical assistance with the VASP code. We also thank Dr. Stephen Beaudoin and Dr. Veronica Burrows of ASU for their valuable discussions. Y. Jiang also wishes to appreciate Dr. Louis Hector (General Motors R&D Center, MI), Dr. Donald Siegel (Sandia National Laboratories, CA), Jun Zhong, Youhong Li, John Tomfohr, and Newton Ooi (Ph.D. students of ASU) for many fruitful discussions during this project. The computational resources of the National Computational Science Alliance (NCSA) at the University of Illinois at Urban-Champaign are also grateful acknowledged. ",

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doi = "10.1016/S0039-6028(03)00277-2",

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AU - Jiang, Yong

AU - Adams, James

N1 - Funding Information: This project was sponsored by the National Science Foundation under grant number NSF-DMI 9974381. The authors wish to express their sincerest thanks to Dr. Georg Kresse and his group of the University of Vienna, Austria, for their technical assistance with the VASP code. We also thank Dr. Stephen Beaudoin and Dr. Veronica Burrows of ASU for their valuable discussions. Y. Jiang also wishes to appreciate Dr. Louis Hector (General Motors R&D Center, MI), Dr. Donald Siegel (Sandia National Laboratories, CA), Jun Zhong, Youhong Li, John Tomfohr, and Newton Ooi (Ph.D. students of ASU) for many fruitful discussions during this project. The computational resources of the National Computational Science Alliance (NCSA) at the University of Illinois at Urban-Champaign are also grateful acknowledged.

PY - 2003/4/10

Y1 - 2003/4/10

N2 - The adsorption of benzotriazole (BTAH or C6N3H5) on a Cu(1 1 1) surface is investigated by using first principle density functional theory calculations (VASP). It is found that BTAH can be physisorbed (<0.1 eV) or weakly chemisorbed (∼0.43 eV) onto Cu(1 1 1), and the chemical bond is formed through nitrogen sp2 lone pairs. The weak chemisorption can be stabilized by reaction with neighboring protonphilic radicals, like OH-. Furthermore, the geometries and associated energies of intermolecular hydrogen bonds between adsorbates on Cu(1 1 1) are also calculated. A model of the first layer of BTAH/BTA- on Cu(1 1 1) surface is developed based on a hydrogen bond network structure.

AB - The adsorption of benzotriazole (BTAH or C6N3H5) on a Cu(1 1 1) surface is investigated by using first principle density functional theory calculations (VASP). It is found that BTAH can be physisorbed (<0.1 eV) or weakly chemisorbed (∼0.43 eV) onto Cu(1 1 1), and the chemical bond is formed through nitrogen sp2 lone pairs. The weak chemisorption can be stabilized by reaction with neighboring protonphilic radicals, like OH-. Furthermore, the geometries and associated energies of intermolecular hydrogen bonds between adsorbates on Cu(1 1 1) are also calculated. A model of the first layer of BTAH/BTA- on Cu(1 1 1) surface is developed based on a hydrogen bond network structure.

KW - Ab initio quantum chemical methods and calculations

KW - Aromatics

KW - Chemisorption

KW - Copper

KW - Density functional calculations

KW - Metallic surfaces

KW - Physical adsorption

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JO - Surface Science

JF - Surface Science

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ER -

First principle calculations of benzotriazole adsorption onto clean Cu(1 1 1)

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