Adsorptions of Ni8 cluster on the regular and defect sites of the MgO(001) surface

Sheng Guang Wang; Yong Wang Li; Haijun Jiao; Jia Xing Lu; Ming Yuan He

doi:10.1021/jp037738y

Adsorptions of Ni₈ cluster on the regular and defect sites of the MgO(001) surface

Sheng Guang Wang
, Yong Wang Li
, Haijun Jiao^*
, Jia Xing Lu
, Ming Yuan He

^*Corresponding author for this work

School of Chemistry and Molecular Engineering

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

6 Scopus citations

Abstract

The adsorption of Ni₈ clusters on the anionic (Mg ₂₅O₂₄^0/+/2+, F_s^0/+/2+) and cationic (Mg₂₄O₂₅^0/-/2-, V_s ^0/-/2-) vacancies, as well as on the regular sites (Mg ₂₅O₂₅, Mg²⁺ and NiMg₂₄O ₂₅, Ni²⁺) of the MgO(001) surface has been investigated at the PW91/DND level of density functional theory. On the basis of the computed adsorption energies, the metal deposition has the decreasing order of Ni ₈/V_s > Ni₈/V_s^- > Ni₈/V_s^2- > Ni₈/F_s ²⁺ ≈ Ni₈/ Ni²⁺ ≈ Ni₈/F _s⁺ ≈ Ni₈/Mg²⁺ > Ni ₈/F_s, > Ni₈/O^2-. Strong electron and charge transfers are found between Ni₈ cluster and vacancies or regular sites. The electronic property of the vacancies has been analyzed.

Original language	English
Pages (from-to)	8359-8363
Number of pages	5
Journal	Journal of Physical Chemistry B
Volume	108
Issue number	24
DOIs	https://doi.org/10.1021/jp037738y
State	Published - 17 Jun 2004

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@article{47cb5d6e544f49e1b165ddf0adc0a649,

title = "Adsorptions of Ni8 cluster on the regular and defect sites of the MgO(001) surface",

abstract = "The adsorption of Ni8 clusters on the anionic (Mg 25O240/+/2+, Fs0/+/2+) and cationic (Mg24O250/-/2-, Vs 0/-/2-) vacancies, as well as on the regular sites (Mg 25O25, Mg2+ and NiMg24O 25, Ni2+) of the MgO(001) surface has been investigated at the PW91/DND level of density functional theory. On the basis of the computed adsorption energies, the metal deposition has the decreasing order of Ni 8/Vs > Ni8/Vs- > Ni8/Vs2- > Ni8/Fs 2+ ≈ Ni8/ Ni2+ ≈ Ni8/F s+ ≈ Ni8/Mg2+ > Ni 8/Fs, > Ni8/O2-. Strong electron and charge transfers are found between Ni8 cluster and vacancies or regular sites. The electronic property of the vacancies has been analyzed.",

author = "Wang, \{Sheng Guang\} and Li, \{Yong Wang\} and Haijun Jiao and Lu, \{Jia Xing\} and He, \{Ming Yuan\}",

year = "2004",

month = jun,

day = "17",

doi = "10.1021/jp037738y",

language = "英语",

volume = "108",

pages = "8359--8363",

journal = "Journal of Physical Chemistry B",

issn = "1520-6106",

publisher = "American Chemical Society",

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}

TY - JOUR

T1 - Adsorptions of Ni8 cluster on the regular and defect sites of the MgO(001) surface

AU - Wang, Sheng Guang

AU - Li, Yong Wang

AU - Jiao, Haijun

AU - Lu, Jia Xing

AU - He, Ming Yuan

PY - 2004/6/17

Y1 - 2004/6/17

N2 - The adsorption of Ni8 clusters on the anionic (Mg 25O240/+/2+, Fs0/+/2+) and cationic (Mg24O250/-/2-, Vs 0/-/2-) vacancies, as well as on the regular sites (Mg 25O25, Mg2+ and NiMg24O 25, Ni2+) of the MgO(001) surface has been investigated at the PW91/DND level of density functional theory. On the basis of the computed adsorption energies, the metal deposition has the decreasing order of Ni 8/Vs > Ni8/Vs- > Ni8/Vs2- > Ni8/Fs 2+ ≈ Ni8/ Ni2+ ≈ Ni8/F s+ ≈ Ni8/Mg2+ > Ni 8/Fs, > Ni8/O2-. Strong electron and charge transfers are found between Ni8 cluster and vacancies or regular sites. The electronic property of the vacancies has been analyzed.

AB - The adsorption of Ni8 clusters on the anionic (Mg 25O240/+/2+, Fs0/+/2+) and cationic (Mg24O250/-/2-, Vs 0/-/2-) vacancies, as well as on the regular sites (Mg 25O25, Mg2+ and NiMg24O 25, Ni2+) of the MgO(001) surface has been investigated at the PW91/DND level of density functional theory. On the basis of the computed adsorption energies, the metal deposition has the decreasing order of Ni 8/Vs > Ni8/Vs- > Ni8/Vs2- > Ni8/Fs 2+ ≈ Ni8/ Ni2+ ≈ Ni8/F s+ ≈ Ni8/Mg2+ > Ni 8/Fs, > Ni8/O2-. Strong electron and charge transfers are found between Ni8 cluster and vacancies or regular sites. The electronic property of the vacancies has been analyzed.

UR - https://www.scopus.com/pages/publications/3042554102

U2 - 10.1021/jp037738y

DO - 10.1021/jp037738y

M3 - 文章

AN - SCOPUS:3042554102

SN - 1520-6106

VL - 108

SP - 8359

EP - 8363

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

IS - 24

ER -

Adsorptions of Ni₈ cluster on the regular and defect sites of the MgO(001) surface

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