DFT study of structural, electronic and vibrational properties of pure (Al                         2                         O                         3                         )                         n                          (n = 9, 10, 12, 15) and Ni-doped (Al                         2                         O                         3                         )                         n                          (n = 9, 10) clusters

Xiaozhen Zheng; Yonghong Zhang; Shiping Huang; Hui Liu; Peng Wang; Huiping Tian

doi:10.1016/j.apsusc.2011.02.009

DFT study of structural, electronic and vibrational properties of pure (Al ₂ O ₃ ) _n (n = 9, 10, 12, 15) and Ni-doped (Al ₂ O ₃ ) _n (n = 9, 10) clusters

Xiaozhen Zheng
, Yonghong Zhang
, Shiping Huang
, Hui Liu
, Peng Wang
, Huiping Tian

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

8 Scopus citations

Abstract

The geometrical, electronic and vibrational properties of pure (Al ₂ O ₃ ) _n (n = 9, 10, 12, 15) clusters and Ni-doped (Al ₂ O ₃ ) _9-10 clusters are investigated by density functional theory. There are four different Ni-doped (Al ₂ O ₃ ) ₉ clusters and one Ni-doped (Al ₂ O ₃ ) ₁₀ cluster taken into account. Compared with the pure clusters, the Ni-doped (Al ₂ O ₃ ) _9-10 clusters have narrower HOMO-LUMO energy gaps. The results indicate that the impurity of Ni atom is mainly responsible for the reduction of the HOMO-LUMO energy gap. One characteristic vibration band at about 1030 cm ^-1 is found in the vibrational frequencies of the Ni-doped (Al ₂ O ₃ ) _9-10 clusters, which is caused by the asymmetric Al-O-Al stretching vibration. Another band at around 826 cm ^-1 involving the characteristic vibration of Ni-O bond is in good agreement with experimental results.

Original language	English
Pages (from-to)	6410-6417
Number of pages	8
Journal	Applied Surface Science
Volume	257
Issue number	15
DOIs	https://doi.org/10.1016/j.apsusc.2011.02.009
State	Published - 15 May 2011
Externally published	Yes

Keywords

Alumina clusters
Density functional theory
Electronic properties
Ni-doped alumina clusters
Vibrational frequencies

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10.1016/j.apsusc.2011.02.009

Cite this

Zheng, X., Zhang, Y., Huang, S., Liu, H., Wang, P., & Tian, H. (2011). DFT study of structural, electronic and vibrational properties of pure (Al ₂ O ₃ ) _n (n = 9, 10, 12, 15) and Ni-doped (Al ₂ O ₃ ) _n (n = 9, 10) clusters Applied Surface Science, 257(15), 6410-6417. https://doi.org/10.1016/j.apsusc.2011.02.009

Zheng, Xiaozhen ; Zhang, Yonghong ; Huang, Shiping et al. / DFT study of structural, electronic and vibrational properties of pure (Al ₂ O ₃ ) _n (n = 9, 10, 12, 15) and Ni-doped (Al ₂ O ₃ ) _n (n = 9, 10) clusters In: Applied Surface Science. 2011 ; Vol. 257, No. 15. pp. 6410-6417.

@article{f696f937e0f74d589987df3c1c6afa07,

title = " DFT study of structural, electronic and vibrational properties of pure (Al 2 O 3 ) n (n = 9, 10, 12, 15) and Ni-doped (Al 2 O 3 ) n (n = 9, 10) clusters ",

abstract = " The geometrical, electronic and vibrational properties of pure (Al 2 O 3 ) n (n = 9, 10, 12, 15) clusters and Ni-doped (Al 2 O 3 ) 9-10 clusters are investigated by density functional theory. There are four different Ni-doped (Al 2 O 3 ) 9 clusters and one Ni-doped (Al 2 O 3 ) 10 cluster taken into account. Compared with the pure clusters, the Ni-doped (Al 2 O 3 ) 9-10 clusters have narrower HOMO-LUMO energy gaps. The results indicate that the impurity of Ni atom is mainly responsible for the reduction of the HOMO-LUMO energy gap. One characteristic vibration band at about 1030 cm -1 is found in the vibrational frequencies of the Ni-doped (Al 2 O 3 ) 9-10 clusters, which is caused by the asymmetric Al-O-Al stretching vibration. Another band at around 826 cm -1 involving the characteristic vibration of Ni-O bond is in good agreement with experimental results.",

keywords = "Alumina clusters, Density functional theory, Electronic properties, Ni-doped alumina clusters, Vibrational frequencies",

author = "Xiaozhen Zheng and Yonghong Zhang and Shiping Huang and Hui Liu and Peng Wang and Huiping Tian",

note = "Funding Information: This work is supported by the National Natural Science Foundation of China (grant 20876005 and 21076007 ) and the National Basic Research Program of China (grant no. 2010CB732301 ). ",

year = "2011",

month = may,

day = "15",

doi = "10.1016/j.apsusc.2011.02.009",

language = "English",

volume = "257",

pages = "6410--6417",

journal = "Applied Surface Science",

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}

Zheng, X, Zhang, Y, Huang, S, Liu, H, Wang, P & Tian, H 2011, ' DFT study of structural, electronic and vibrational properties of pure (Al ₂ O ₃ ) _n (n = 9, 10, 12, 15) and Ni-doped (Al ₂ O ₃ ) _n (n = 9, 10) clusters ', Applied Surface Science, vol. 257, no. 15, pp. 6410-6417. https://doi.org/10.1016/j.apsusc.2011.02.009

DFT study of structural, electronic and vibrational properties of pure (Al ₂ O ₃ ) _n (n = 9, 10, 12, 15) and Ni-doped (Al ₂ O ₃ ) _n (n = 9, 10) clusters . / Zheng, Xiaozhen; Zhang, Yonghong; Huang, Shiping et al.
In: Applied Surface Science, Vol. 257, No. 15, 15.05.2011, p. 6410-6417.

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

TY - JOUR

T1 - DFT study of structural, electronic and vibrational properties of pure (Al 2 O 3 ) n (n = 9, 10, 12, 15) and Ni-doped (Al 2 O 3 ) n (n = 9, 10) clusters

AU - Zheng, Xiaozhen

AU - Zhang, Yonghong

AU - Huang, Shiping

AU - Liu, Hui

AU - Wang, Peng

AU - Tian, Huiping

N1 - Funding Information: This work is supported by the National Natural Science Foundation of China (grant 20876005 and 21076007 ) and the National Basic Research Program of China (grant no. 2010CB732301 ).

PY - 2011/5/15

Y1 - 2011/5/15

N2 - The geometrical, electronic and vibrational properties of pure (Al 2 O 3 ) n (n = 9, 10, 12, 15) clusters and Ni-doped (Al 2 O 3 ) 9-10 clusters are investigated by density functional theory. There are four different Ni-doped (Al 2 O 3 ) 9 clusters and one Ni-doped (Al 2 O 3 ) 10 cluster taken into account. Compared with the pure clusters, the Ni-doped (Al 2 O 3 ) 9-10 clusters have narrower HOMO-LUMO energy gaps. The results indicate that the impurity of Ni atom is mainly responsible for the reduction of the HOMO-LUMO energy gap. One characteristic vibration band at about 1030 cm -1 is found in the vibrational frequencies of the Ni-doped (Al 2 O 3 ) 9-10 clusters, which is caused by the asymmetric Al-O-Al stretching vibration. Another band at around 826 cm -1 involving the characteristic vibration of Ni-O bond is in good agreement with experimental results.

AB - The geometrical, electronic and vibrational properties of pure (Al 2 O 3 ) n (n = 9, 10, 12, 15) clusters and Ni-doped (Al 2 O 3 ) 9-10 clusters are investigated by density functional theory. There are four different Ni-doped (Al 2 O 3 ) 9 clusters and one Ni-doped (Al 2 O 3 ) 10 cluster taken into account. Compared with the pure clusters, the Ni-doped (Al 2 O 3 ) 9-10 clusters have narrower HOMO-LUMO energy gaps. The results indicate that the impurity of Ni atom is mainly responsible for the reduction of the HOMO-LUMO energy gap. One characteristic vibration band at about 1030 cm -1 is found in the vibrational frequencies of the Ni-doped (Al 2 O 3 ) 9-10 clusters, which is caused by the asymmetric Al-O-Al stretching vibration. Another band at around 826 cm -1 involving the characteristic vibration of Ni-O bond is in good agreement with experimental results.

KW - Alumina clusters

KW - Density functional theory

KW - Electronic properties

KW - Ni-doped alumina clusters

KW - Vibrational frequencies

UR - https://www.scopus.com/pages/publications/79954602815

U2 - 10.1016/j.apsusc.2011.02.009

DO - 10.1016/j.apsusc.2011.02.009

M3 - Article

AN - SCOPUS:79954602815

SN - 0169-4332

VL - 257

SP - 6410

EP - 6417

JO - Applied Surface Science

JF - Applied Surface Science

IS - 15

ER -

Zheng X, Zhang Y, Huang S, Liu H, Wang P, Tian H. DFT study of structural, electronic and vibrational properties of pure (Al ₂ O ₃ ) _n (n = 9, 10, 12, 15) and Ni-doped (Al ₂ O ₃ ) _n (n = 9, 10) clusters Applied Surface Science. 2011 May 15;257(15):6410-6417. doi: 10.1016/j.apsusc.2011.02.009

DFT study of structural, electronic and vibrational properties of pure (Al 2 O 3 ) n (n = 9, 10, 12, 15) and Ni-doped (Al 2 O 3 ) n (n = 9, 10) clusters

Abstract

Keywords

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DFT study of structural, electronic and vibrational properties of pure (Al ₂ O ₃ ) _n (n = 9, 10, 12, 15) and Ni-doped (Al ₂ O ₃ ) _n (n = 9, 10) clusters