DFT investigation of O2 adsorption on Si(001)- (2×2×1):H

Xiao Yan Deng; Chun Yang; Ming Xiu Zhou; Wei Fei Yu; Jin Shan Li

doi:10.1360/cjcp2006.19(6).485.3

DFT investigation of O₂ adsorption on Si(001)- (2×2×1):H

Xiao Yan Deng, Chun Yang, Ming Xiu Zhou, Wei Fei Yu, Jin Shan Li

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

5 Scopus citations

Abstract

A novel model was developed to theoretically evaluate the O₂ adsorption on H-terminated Si(001)-(2×2×1) surface. The periodic boundary condition, the ultrasoft pseudopotentials technique based on density functional theory (DFT) with generalized gradient approximation (GGA) functional were applied in our ab initio calculations. By analyzing bonding energy on site, the favourable adsorption site was determined. The calculations also predicted that the adsorption products should be Si=O and H₂O. This theoretical study supported the reaction mechanism provided by Kovalev et al. The results were also a base for further investigation of some more complex systems such as the oxidation on porous silicon surface.

Original language	English
Pages (from-to)	485-487+i
Journal	Chinese Journal of Chemical Physics
Volume	19
Issue number	6
DOIs	https://doi.org/10.1360/cjcp2006.19(6).485.3
State	Published - 27 Dec 2006
Externally published	Yes

Keywords

Adsorption site
Density functional theory (DFT)
O
Si(001)-(2×2×1):H

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10.1360/cjcp2006.19(6).485.3

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title = "DFT investigation of O2 adsorption on Si(001)- (2×2×1):H",

abstract = "A novel model was developed to theoretically evaluate the O2 adsorption on H-terminated Si(001)-(2×2×1) surface. The periodic boundary condition, the ultrasoft pseudopotentials technique based on density functional theory (DFT) with generalized gradient approximation (GGA) functional were applied in our ab initio calculations. By analyzing bonding energy on site, the favourable adsorption site was determined. The calculations also predicted that the adsorption products should be Si=O and H2O. This theoretical study supported the reaction mechanism provided by Kovalev et al. The results were also a base for further investigation of some more complex systems such as the oxidation on porous silicon surface.",

keywords = "Adsorption site, Density functional theory (DFT), O, Si(001)-(2×2×1):H",

author = "Deng, {Xiao Yan} and Chun Yang and Zhou, {Ming Xiu} and Yu, {Wei Fei} and Li, {Jin Shan}",

year = "2006",

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doi = "10.1360/cjcp2006.19(6).485.3",

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T1 - DFT investigation of O2 adsorption on Si(001)- (2×2×1):H

AU - Deng, Xiao Yan

AU - Yang, Chun

AU - Zhou, Ming Xiu

AU - Yu, Wei Fei

AU - Li, Jin Shan

PY - 2006/12/27

Y1 - 2006/12/27

N2 - A novel model was developed to theoretically evaluate the O2 adsorption on H-terminated Si(001)-(2×2×1) surface. The periodic boundary condition, the ultrasoft pseudopotentials technique based on density functional theory (DFT) with generalized gradient approximation (GGA) functional were applied in our ab initio calculations. By analyzing bonding energy on site, the favourable adsorption site was determined. The calculations also predicted that the adsorption products should be Si=O and H2O. This theoretical study supported the reaction mechanism provided by Kovalev et al. The results were also a base for further investigation of some more complex systems such as the oxidation on porous silicon surface.

AB - A novel model was developed to theoretically evaluate the O2 adsorption on H-terminated Si(001)-(2×2×1) surface. The periodic boundary condition, the ultrasoft pseudopotentials technique based on density functional theory (DFT) with generalized gradient approximation (GGA) functional were applied in our ab initio calculations. By analyzing bonding energy on site, the favourable adsorption site was determined. The calculations also predicted that the adsorption products should be Si=O and H2O. This theoretical study supported the reaction mechanism provided by Kovalev et al. The results were also a base for further investigation of some more complex systems such as the oxidation on porous silicon surface.

KW - Adsorption site

KW - Density functional theory (DFT)

KW - O

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DO - 10.1360/cjcp2006.19(6).485.3

M3 - 文章

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VL - 19

SP - 485-487+i

JO - Chinese Journal of Chemical Physics

JF - Chinese Journal of Chemical Physics

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ER -

DFT investigation of O₂ adsorption on Si(001)- (2×2×1):H

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Keywords

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