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 - http://www.scopus.com/inward/record.url?scp=79954602815&partnerID=8YFLogxK
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 -