Influence of B, Ga and In impurities in the structure and electronic properties of alumina nanoball

被引：9
|
作者：
Dabbagh, Hossein A. [1 ]
Zamani, Mehdi [1 ]
Farrokhpour, Hossein [1 ]
Namazian, Mansoor [2 ]
Habibabadi, Hossein Etedali [1 ]
机构：
[1] Isfahan Univ Technol, Dept Chem, Esfahan 8415683111, Iran
[2] Yazd Univ, Dept Chem, Yazd 89195741, Iran
来源：
CHEMICAL PHYSICS LETTERS | 2010年 / 485卷 / 1-3期
关键词：
NANOTUBES; AL2O3; IN2O3; NANOSTRUCTURES; FABRICATION; STABILITY; CATALYSTS;
D O I：
10.1016/j.cplett.2009.12.051
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The structure and electronic properties of Al20O30, B20O30, Ga20O30 and In20O30 fullerene shape nanoballs were calculated at B3LYP and HF levels of theory (6-31++G**/LANL2DZ(d)). The effects of B, Ga and In impurities in the shell of alumina nanoball were investigated. These results show that the substitutional doping of Al20O30 with B and In atoms lead to split of HOMO, while Ga impurity did not change the electronic structure. The calculated electronic structure and simulated scanning tunneling microscopy (STM) images predicted that B20O30 and Al20O30 have more propensities to form endohedral complexes; while, Ga20O30 and In20O30 have more tendencies to construct exohedral complexes. (C) 2009 Elsevier B. V. All rights reserved.
引用
收藏
页码：176 / 182
页数：7
相关论文
共 50 条
  • [31] Local electronic structure and magnetic properties of (Ga,Cr)N
    LIN He & DUAN Haiming Department of Physics
    ChineseScienceBulletin, 2006, (13) : 1546 - 1550
  • [32] Electronic structure of alumina surface
    Nagy, LT
    Micov, M
    Benco, L
    Liska, M
    Mach, P
    Tunega, D
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1998, 70 (02) : 341 - 350
  • [33] Influence of impurities on the electronic structure of Y(0001) single-crystal surfaces
    Budke, M.
    Donath, M.
    PHYSICAL REVIEW B, 2009, 79 (07):
  • [34] THE INFLUENCE OF CO IMPURITIES ON SUPERCONDUCTING PROPERTIES OF THE NB80GA20 ALLOY WITH A15 TYPE-STRUCTURE
    SOSNOWSKI, J
    DRYS, M
    MYDLARZ, T
    PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, 1980, 62 (02): : 413 - 418
  • [35] AMORPHOUS CLUSTERS - THE ELECTRONIC-STRUCTURE OF GE CLUSTERS WITH B AND AL IMPURITIES
    SANSORES, LE
    VALLADARES, AA
    JOURNAL OF NON-CRYSTALLINE SOLIDS, 1995, 191 (1-2) : 227 - 237
  • [36] Electronic structure of substitutional group-1B impurities in β-Silicon carbide
    Tablero, C.
    CHEMICAL PHYSICS LETTERS, 2013, 578 : 59 - 65
  • [37] THE INFLUENCE OF HEAVY DOPING BY Cu DONOR IMPURITIES OF THE p-TiCoSb INTERMETALLIC SEMICONDUCTOR ON THE ELECTRONIC STRUCTURE AND ELECTROPHYSICAL PROPERTIES
    Stadnyk, Yu. V.
    Romaka, V. A.
    Tobola, J.
    Gorelenko, Yu. K.
    Romaka, L. P.
    Horyn, A. M.
    JOURNAL OF PHYSICAL STUDIES, 2008, 12 (03):
  • [38] ELECTRONIC AND MAGNETIC-PROPERTIES OF PYRITE-STRUCTURE COMPOUND NIS2 - INFLUENCE OF VACANCIES AND COPPER IMPURITIES
    KRILL, G
    LAPIERRE, MF
    GAUTIER, F
    ROBERT, C
    CZJZEK, G
    FINK, J
    SCHMIDT, H
    JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1976, 9 (05): : 761 - 782
  • [39] EXPLORATORY ANALYSIS OF INFLUENCE OF SUBSTITUTIONAL IMPURITIES ON ELECTRONIC PROPERTIES OF POLY(SULFUR NITRIDE)
    PARRY, DE
    THOMAS, JM
    JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 1978, 16 (06) : 1023 - 1029
  • [40] Influence of Polymorphism on the Electronic Structure of Ga2O3
    Swallow, Jack E. N.
    Vorwerk, Christian
    Mazzolini, Piero
    Vogt, Patrick
    Bierwagen, Oliver
    Karg, Alexander
    Eickhoff, Martin
    Schoermann, Joerg
    Wagner, Markus R.
    Roberts, Joseph W.
    Chalker, Paul R.
    Smiles, Matthew J.
    Murgatroyd, Philip
    Razek, Sara A.
    Lebens-Higgins, Zachary W.
    Piper, Louis F. J.
    Jones, Leanne A. H.
    Thakur, Pardeep K.
    Lee, Tien-Lin
    Varley, Joel B.
    Furthmueller, Juergen
    Draxl, Claudia
    Veal, Tim D.
    Regoutz, Anna
    CHEMISTRY OF MATERIALS, 2020, 32 (19) : 8460 - 8470
12345