Ab initio investigation of the passivation effect of the acrylonitrile molecule on the Si(100)-(2 × 1) surface

Demet Usanmaz; G. P. Srivastavab

doi:10.1016/j.chemphys.2014.05.002

Ab initio investigation of the passivation effect of the acrylonitrile molecule on the Si(100)-(2 × 1) surface

Demet Usanmaz, G. P. Srivastavab

Kettering University

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

Abstract

Based on pseudopotentials and the density functional theory, we have investigated the atomic geometry and electronic structure of the acrylonitrile molecule adsorbed on the Si(100)-(2 × 1) surface. By considering different bonding configurations based on reported experimental results, we have investigated several possible geometries. Our total energy results suggest that the acrylonitrile molecule has the minimum energy configuration at the on-top adsorbtion site. The electronic surface properties of the most stable structure have been discussed. Our results show that the adsorption of this molecule fully passivates the Si(001)(2 × 1) surface.

Original language	American English
Journal	Chemical Physics
Volume	439
DOIs	https://doi.org/10.1016/j.chemphys.2014.05.002
State	Published - Aug 17 2014

Keywords

Passivation
Si(001)
Acrylonitrile

Disciplines

Physical Sciences and Mathematics
Physics

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10.1016/j.chemphys.2014.05.002License: Unspecified

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title = "Ab initio investigation of the passivation effect of the acrylonitrile molecule on the Si(100)-(2 × 1) surface",

abstract = " Based on pseudopotentials and the density functional theory, we have investigated the atomic geometry and electronic structure of the acrylonitrile molecule adsorbed on the Si(100)-(2 × 1) surface. By considering different bonding configurations based on reported experimental results, we have investigated several possible geometries. Our total energy results suggest that the acrylonitrile molecule has the minimum energy configuration at the on-top adsorbtion site. The electronic surface properties of the most stable structure have been discussed. Our results show that the adsorption of this molecule fully passivates the Si(001)(2 × 1) surface. ",

keywords = "Passivation, Si(001), Acrylonitrile",

author = "Demet Usanmaz and Srivastavab, {G. P.}",

note = "Different bonding configurations of acrylonitrile molecule on the Si(2 × 1) surface based on reported experimental results have been investigated. * The acrylonitrile molecule has the minimum energy configuration at the on-top adsorption site. * The adsorption of the acrylonitrile molecule passivates the Si(2 × 1) surface both chemically as well as electronically.",

year = "2014",

month = aug,

day = "17",

doi = "10.1016/j.chemphys.2014.05.002",

language = "American English",

volume = "439",

journal = "Chemical Physics",

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TY - JOUR

T1 - Ab initio investigation of the passivation effect of the acrylonitrile molecule on the Si(100)-(2 × 1) surface

AU - Usanmaz, Demet

AU - Srivastavab, G. P.

N1 - Different bonding configurations of acrylonitrile molecule on the Si(2 × 1) surface based on reported experimental results have been investigated. * The acrylonitrile molecule has the minimum energy configuration at the on-top adsorption site. * The adsorption of the acrylonitrile molecule passivates the Si(2 × 1) surface both chemically as well as electronically.

PY - 2014/8/17

Y1 - 2014/8/17

N2 - Based on pseudopotentials and the density functional theory, we have investigated the atomic geometry and electronic structure of the acrylonitrile molecule adsorbed on the Si(100)-(2 × 1) surface. By considering different bonding configurations based on reported experimental results, we have investigated several possible geometries. Our total energy results suggest that the acrylonitrile molecule has the minimum energy configuration at the on-top adsorbtion site. The electronic surface properties of the most stable structure have been discussed. Our results show that the adsorption of this molecule fully passivates the Si(001)(2 × 1) surface.

AB - Based on pseudopotentials and the density functional theory, we have investigated the atomic geometry and electronic structure of the acrylonitrile molecule adsorbed on the Si(100)-(2 × 1) surface. By considering different bonding configurations based on reported experimental results, we have investigated several possible geometries. Our total energy results suggest that the acrylonitrile molecule has the minimum energy configuration at the on-top adsorbtion site. The electronic surface properties of the most stable structure have been discussed. Our results show that the adsorption of this molecule fully passivates the Si(001)(2 × 1) surface.

KW - Passivation

KW - Si(001)

KW - Acrylonitrile

UR - https://www.sciencedirect.com/science/article/pii/S0301010414001311

U2 - 10.1016/j.chemphys.2014.05.002

DO - 10.1016/j.chemphys.2014.05.002

M3 - Article

VL - 439

JO - Chemical Physics

JF - Chemical Physics

ER -

Ab initio investigation of the passivation effect of the acrylonitrile molecule on the Si(100)-(2 × 1) surface

Abstract

Keywords

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