First-principles study on the structural and electronic properties of clean and atomic oxygen adsorbed ZrC(0 0 1) surface

Hui Li; Qingfeng Zeng; Litong Zhang; Guodong Sun; Juanli Deng

doi:10.1016/j.commatsci.2015.01.025

First-principles study on the structural and electronic properties of clean and atomic oxygen adsorbed ZrC(0 0 1) surface

Hui Li, Qingfeng Zeng, Litong Zhang, Guodong Sun, Juanli Deng

School of Materials Sience and Engineering

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

13 Scopus citations

Abstract

The structural and electronic properties of clean and atomic oxygen adsorbed ZrC(0 0 1) surface have been investigated by first-principles calculations using the plane-wave pseudopotential method. A ZrC(0 0 1) slab surface model containing 7 layers of Zr(C) atoms and a vacuum of 10 Å is constructed. It is found that the C atoms of clean ZrC(0 0 1) surface move inward instead of outward after structural relaxation, and the surface relaxation is weak and has little effect on the electronic properties of the clean surface model. For an atomic oxygen adsorbed ZrC(0 0 1) surface, it is concluded that MMC site is the most stable adsorption site, and the surface C rather Zr atoms will play a major role in determining the oxidation behavior of ZrC(0 0 1) surface. The present calculations are helpful for the microscale study on the oxidation mechanism of bulk ZrC.

Original language	English
Pages (from-to)	115-119
Number of pages	5
Journal	Computational Materials Science
Volume	101
DOIs	https://doi.org/10.1016/j.commatsci.2015.01.025
State	Published - 15 Apr 2015

Keywords

Adsorption
Electronic properties
First-principles
Structure relaxation
ZrC(0 0 1) surface

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10.1016/j.commatsci.2015.01.025

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title = "First-principles study on the structural and electronic properties of clean and atomic oxygen adsorbed ZrC(0 0 1) surface",

abstract = "The structural and electronic properties of clean and atomic oxygen adsorbed ZrC(0 0 1) surface have been investigated by first-principles calculations using the plane-wave pseudopotential method. A ZrC(0 0 1) slab surface model containing 7 layers of Zr(C) atoms and a vacuum of 10 {\AA} is constructed. It is found that the C atoms of clean ZrC(0 0 1) surface move inward instead of outward after structural relaxation, and the surface relaxation is weak and has little effect on the electronic properties of the clean surface model. For an atomic oxygen adsorbed ZrC(0 0 1) surface, it is concluded that MMC site is the most stable adsorption site, and the surface C rather Zr atoms will play a major role in determining the oxidation behavior of ZrC(0 0 1) surface. The present calculations are helpful for the microscale study on the oxidation mechanism of bulk ZrC.",

keywords = "Adsorption, Electronic properties, First-principles, Structure relaxation, ZrC(0 0 1) surface",

author = "Hui Li and Qingfeng Zeng and Litong Zhang and Guodong Sun and Juanli Deng",

year = "2015",

month = apr,

day = "15",

doi = "10.1016/j.commatsci.2015.01.025",

language = "英语",

volume = "101",

pages = "115--119",

journal = "Computational Materials Science",

issn = "0927-0256",

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T1 - First-principles study on the structural and electronic properties of clean and atomic oxygen adsorbed ZrC(0 0 1) surface

AU - Li, Hui

AU - Zeng, Qingfeng

AU - Zhang, Litong

AU - Sun, Guodong

AU - Deng, Juanli

PY - 2015/4/15

Y1 - 2015/4/15

N2 - The structural and electronic properties of clean and atomic oxygen adsorbed ZrC(0 0 1) surface have been investigated by first-principles calculations using the plane-wave pseudopotential method. A ZrC(0 0 1) slab surface model containing 7 layers of Zr(C) atoms and a vacuum of 10 Å is constructed. It is found that the C atoms of clean ZrC(0 0 1) surface move inward instead of outward after structural relaxation, and the surface relaxation is weak and has little effect on the electronic properties of the clean surface model. For an atomic oxygen adsorbed ZrC(0 0 1) surface, it is concluded that MMC site is the most stable adsorption site, and the surface C rather Zr atoms will play a major role in determining the oxidation behavior of ZrC(0 0 1) surface. The present calculations are helpful for the microscale study on the oxidation mechanism of bulk ZrC.

AB - The structural and electronic properties of clean and atomic oxygen adsorbed ZrC(0 0 1) surface have been investigated by first-principles calculations using the plane-wave pseudopotential method. A ZrC(0 0 1) slab surface model containing 7 layers of Zr(C) atoms and a vacuum of 10 Å is constructed. It is found that the C atoms of clean ZrC(0 0 1) surface move inward instead of outward after structural relaxation, and the surface relaxation is weak and has little effect on the electronic properties of the clean surface model. For an atomic oxygen adsorbed ZrC(0 0 1) surface, it is concluded that MMC site is the most stable adsorption site, and the surface C rather Zr atoms will play a major role in determining the oxidation behavior of ZrC(0 0 1) surface. The present calculations are helpful for the microscale study on the oxidation mechanism of bulk ZrC.

KW - Adsorption

KW - Electronic properties

KW - First-principles

KW - Structure relaxation

KW - ZrC(0 0 1) surface

UR - http://www.scopus.com/inward/record.url?scp=84922435396&partnerID=8YFLogxK

U2 - 10.1016/j.commatsci.2015.01.025

DO - 10.1016/j.commatsci.2015.01.025

M3 - 文章

AN - SCOPUS:84922435396

SN - 0927-0256

VL - 101

SP - 115

EP - 119

JO - Computational Materials Science

JF - Computational Materials Science

ER -

First-principles study on the structural and electronic properties of clean and atomic oxygen adsorbed ZrC(0 0 1) surface

Abstract

Keywords

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