Ab initio study of the optical transitions of F centers at low-coordinated sites of the MgO surface

被引：0
|
作者：
Sousa, Carmen [1 ]
Pacchioni, Gianfranco [2 ]
Illas, Fransesc [1 ]
机构：
[1] Dept. Quim. Fis. I Ctr. Recerca Q., Univ. Barcelona, C/Marti I F., Barcelona, Spain
[2] Ist. Naz. di Fisica Della Materia, Dipto. Sci. Materiali, Univ. M., Milano, Italy
来源：
Surface Science | 1999年 / 429卷 / 01期
关键词：
The work has been financed by Spanish ‘Ministerio de Educación y Ciencia’ under CICyT project PB95-0847-CO2-01 and ‘Acción Integrada Hispano-Italiana; HI1998-0042; with partial support from ‘Generalitat de Catalunya; project 1997SGR00167’. Support from the Italian MURST through the projects ‘Cofin 98; Area 03’ and ‘Azione Integrata Italia–Spagna’ is acknowledged. Part of the computer time was provided by the ‘Centre de Supercomputació de Catalunya; C; 4; -CESCA; through a research grant from the University of Barcelona;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
54
引用
下载
收藏
页码：217 / 228
相关论文
共 50 条
  • [21] Ab initio study of F-centers in alkali halides
    Hoya J.
    Laborde J.I.
    Richard D.
    Rentería M.
    Computational Materials Science, 2017, 139 : 1 - 7
  • [22] Ab initio study of the cation vacancy at the surface and in bulk MgO
    Baranek, P
    Pinarello, G
    Pisani, C
    Dovesi, R
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2000, 2 (17) : 3893 - 3901
  • [23] Density Functional Theory Study of the Adsorption of Au Atom on Cerium Oxide: Effect of Low-Coordinated Surface Sites
    Castellani, Norberto J.
    Branda, Maria A.
    Neyman, Konstantin M.
    Illas, Francesc
    JOURNAL OF PHYSICAL CHEMISTRY C, 2009, 113 (12): : 4948 - 4954
  • [24] Role of Low-Coordinated Surface Sites in Olefin Hydrogenation: A Molecular Beam Study on Pd Nanoparticles and Pd(111)
    Ludwig, Wiebke
    Savara, Aditya
    Schauermann, Swetlana
    Freund, Hans-Joachim
    CHEMPHYSCHEM, 2010, 11 (11) : 2319 - 2322
  • [25] Subsurface Hydrogen Diffusion into Pd Nanoparticles: Role of Low-Coordinated Surface Sites and Facilitation by Carbon
    Ludwig, Wiebke
    Savara, Aditya
    Madix, Robert J.
    Schauermann, Swetlana
    Freund, Hans-Joachim
    JOURNAL OF PHYSICAL CHEMISTRY C, 2012, 116 (05): : 3539 - 3544
  • [26] Ab initio study of hydrogen dissociation at a surface divacancy on the (001) MgO surface
    D'Ercole, A
    Pisani, C
    JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (21): : 9743 - 9753
  • [27] Ab initio embedded cluster study of F and M centers in LiF
    Kölmel, C
    Ewig, CS
    JOURNAL OF PHYSICAL CHEMISTRY B, 2001, 105 (36): : 8538 - 8543
  • [28] H2O dissociation at low-coordinated sites on (MgO)(n) clusters, n=4,8
    Anchell, JL
    Hess, AC
    JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (47): : 18317 - 18321
  • [29] Defect sites at the (001) surface of mordenite:: An ab initio study
    Bucko, T
    Benco, L
    Hafner, J
    JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (18): : 8437 - 8445
  • [30] On the accurate prediction of the optical absorption energy of F-centers in MgO from explicitly correlated ab initio cluster model calculations
    Sousa, C
    Illas, F
    JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (03): : 1435 - 1439
12345