ABINITIO HARTREE-FOCK STUDY OF THE MGO(001) SURFACE

被引:177
作者
CAUSA, M
DOVESI, R
PISANI, C
ROETTI, C
机构
关键词
D O I
10.1016/0039-6028(86)90012-9
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
引用
收藏
页码:551 / 560
页数:10
相关论文
共 29 条
[1]   ELECTRONIC-STRUCTURE AND STABILITY OF DIFFERENT CRYSTAL PHASES OF MAGNESIUM-OXIDE [J].
CAUSA, M ;
DOVESI, R ;
PISANI, C ;
ROETTI, C .
PHYSICAL REVIEW B, 1986, 33 (02) :1308-1316
[2]  
CAUSA M, ACTA CRYST B
[3]   THE SEGREGATION OF CALCIUM-IONS AT THE SURFACE OF MAGNESIUM-OXIDE - THEORY AND CALCULATION [J].
COLBOURN, EA ;
MACKRODT, WC ;
TASKER, PW .
JOURNAL OF MATERIALS SCIENCE, 1983, 18 (07) :1917-1924
[4]   THEORETICAL ASPECTS OF H-2 AND CO CHEMISORPTION ON MGO SURFACES [J].
COLBOURN, EA ;
MACKRODT, WC .
SURFACE SCIENCE, 1982, 117 (1-3) :571-580
[5]   A THEORETICAL-STUDY OF CO CHEMISORPTION AT (001) SURFACES OF NON-DEFECTIVE AND DOPED MGO [J].
COLBOURN, EA ;
MACKRODT, WC .
SURFACE SCIENCE, 1984, 143 (2-3) :391-410
[7]   TREATMENT OF COULOMB INTERACTIONS IN HARTREE-FOCK CALCULATIONS OF PERIODIC-SYSTEMS [J].
DOVESI, R ;
PISANI, C ;
ROETTI, C ;
SAUNDERS, VR .
PHYSICAL REVIEW B, 1983, 28 (10) :5781-5792
[8]   HARTREE-FOCK STUDY OF LITHIUM HYDRIDE WITH THE USE OF A POLARIZABLE BASIS SET [J].
DOVESI, R ;
ERMONDI, C ;
FERRERO, E ;
PISANI, C ;
ROETTI, C .
PHYSICAL REVIEW B, 1984, 29 (06) :3591-3600
[9]   HARTREE-FOCK STUDY OF CRYSTALLINE LITHIUM NITRIDE [J].
DOVESI, R ;
PISANI, C ;
RICCA, F ;
ROETTI, C ;
SAUNDERS, VR .
PHYSICAL REVIEW B, 1984, 30 (02) :972-979
[10]   LEED ANALYSIS OF THE COO(100) SURFACE [J].
FELTON, RC ;
PRUTTON, M ;
TEAR, SP ;
WELTONCOOK, MR .
SURFACE SCIENCE, 1979, 88 (2-3) :474-478