Ab initio study of magnetism in palladium clusters supported on (110) surface of TiO2 rutile

被引：3
|
作者：
Murugan, P [1 ]
Kumar, V
Kawazoe, Y
机构：
[1] Tohoku Univ, Inst Mat Res, Sendai, Miyagi 9808577, Japan
[2] Dr Vijay Kumar Fdn, Tamil Nadu, India
来源：
INTERNATIONAL JOURNAL OF MODERN PHYSICS B | 2005年 / 19卷 / 15-17期
关键词：
TiO2 (110) surface; electronic and magnetic properties; palladium clusters;
D O I：
10.1142/S0217979205031298
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
The structural, electronic, and magnetic properties of Pd-n (n = 6, 13) clusters supported on (110) surface of TiO2 rutile have been studied using ab initio ultrasoft pseudopotential calculations within generalized gradient approximation. The magnetic moments and atomic structures of these clusters have only small changes when soft landed on the oxide surface. The magnetic moments of Pd-13 cluster on TiO2 (110) surface is reduced to 6 mu(B) as compared to 8 mu(B) for free cluster. Our calculations also show that the adsorption energy differences between various orientations of Pd-13 cluster on the surface of the slab are small. Therefore, nearly spherical clusters such as Pd-13 can roll and have high mobility. The calculated adsorption energies of Pd-6 and Pd-13 on the (110) surface of TiO2 slab are approximately 2.2 and 2.4 eV, respectively.
引用
收藏
页码：2544 / 2549
页数：6
相关论文
共 50 条
  • [41] Ab initio studies of hydrogen and acceptor defects in rutile TiO2
    Bjorheim, Tor S.
    Stolen, Svein
    Norby, Truls
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2010, 12 (25) : 6817 - 6825
  • [42] AB-INITIO STUDY OF THE EFFECT OF OXYGEN DEFECT ON THE STRONG-METAL-SUPPORT INTERACTION BETWEEN PT AND TIO2(RUTILE)(110) SURFACE
    XU, WX
    SCHIERBAUM, KD
    GOEPEL, W
    [J]. JOURNAL OF SOLID STATE CHEMISTRY, 1995, 119 (02) : 237 - 245
  • [43] Ab initio calculations on the early growth state of Pt on TiO2(110) rutile and the role of CO molecule
    Yongprapat, Sarayut
    Therdthianwong, Supaporn
    Kritayakornupong, Chinapong
    [J]. COMPUTATIONAL MATERIALS SCIENCE, 2008, 44 (02) : 536 - 541
  • [44] Classical molecular dynamics simulations of gold clusters deposited on rutile TiO2 (110) surface
    Hernandez, Norge Cruz
    Sanz, Javier Fdez.
    [J]. CATALYSIS TODAY, 2007, 128 (3-4) : 230 - 234
  • [45] Ab-initio study of magnetism behavior in TiO2 semiconductor with structural defects
    Zarhri, Z.
    Houmad, M.
    Ziat, Y.
    El Rhazouani, O.
    Slassi, A.
    Benyoussef, A.
    El Kenz, A.
    [J]. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2016, 406 : 212 - 216
  • [46] Molecular dynamics study on surface structure and surface energy of rutile TiO2 (110)
    Song, Dai-Ping
    Liang, Ying-Chun
    Chen, Ming-Jun
    Bai, Qing-Shun
    [J]. APPLIED SURFACE SCIENCE, 2009, 255 (11) : 5702 - 5708
  • [47] DFT study of inserted cluster modeling of rutile TiO2(110) surface
    Tan, K
    Lin, MH
    Wang, NQ
    Zhang, QE
    [J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2005, 26 (06): : 1118 - 1121
  • [48] DFT study of formaldehyde coupling reaction on rutile TiO2 (110) surface
    Tang, Miru
    Ge, Qingfeng
    Zhang, Zhenrong
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2015, 250
  • [49] Theoretical study of the adsorption and dissociation of azobenzene on the rutile TiO2(110) surface
    Prates Ramalho, J. P.
    Illas, Francesc
    [J]. CHEMICAL PHYSICS LETTERS, 2011, 501 (4-6) : 379 - 384
  • [50] Surface and interstitial Ti diffusion at the rutile TiO2(110) surface
    Mulheran, P. A.
    Nolan, M.
    Browne, C. S.
    Basham, M.
    Sanvillee, E.
    Bennett, R. A.
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2010, 12 (33) : 9763 - 9771
12345