Chemical effects in rare gas adsorption:: FLAPW calculations for Ag(001)c(2 x 2)-Xe -: art. no. 085416

被引:22
作者
Clarke, S [1 ]
Bihlmayer, G [1 ]
Blügel, S [1 ]
机构
[1] Forschungszentrum Julich, Inst Festkorperforsch, D-52425 Julich, Germany
来源
PHYSICAL REVIEW B | 2001年 / 63卷 / 08期
关键词
D O I
10.1103/PhysRevB.63.085416
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
In order to investigate postulated chemical effects in adsorption of heavy rare gas atoms, we investigate the Ag(001)c(2x2)-Xe system using the full-potential linearized augmented plane-wave method. Adsorption in the on-top site is found to be favored by 8.6 meV-adsorption in this site suggests that there is a chemical contribution to the bonding. The topology of the charge density associated with the Xe 5p states clearly shows that these stares are involved in a bonding interaction with the substrate states. We also show that the extra splitting of the 5p(3/2) orbitals arises from adsorbate-adsorbate interactions. It is observed that the spin-orbit interaction drastically alters the electronic, but not geometric, properties of the system.
引用
收藏
页数:10
相关论文
共 28 条
[1]   COMMENT ON SURFACE CRYSTAL-FIELD EFFECTS IN PHOTOEMISSION OF XE [J].
ANTONIEWICZ, PR .
PHYSICAL REVIEW LETTERS, 1977, 38 (07) :374-376
[2]  
Ashcroft N. W., 1973, SOLID STATE PHYS
[3]  
BOHNEN KP, 1991, STRUCTURE SURFACES, V3
[4]   The effect of electric fields on Ag(001) c(2x2)-Xe [J].
Clarke, S ;
Nekovee, M ;
de Boer, PK ;
Inglesfield, JE .
JOURNAL OF PHYSICS-CONDENSED MATTER, 1998, 10 (35) :7777-7792
[5]  
CLARKE S, 1999, THESIS U WALES CARDI
[6]   XE MONOLAYER ADSORPTION ON AG(111) .1. STRUCTURAL-PROPERTIES [J].
COHEN, PI ;
UNGURIS, J ;
WEBB, MB .
SURFACE SCIENCE, 1976, 58 (02) :429-456
[7]   IMAGING XE WITH A LOW-TEMPERATURE SCANNING TUNNELING MICROSCOPE [J].
EIGLER, DM ;
WEISS, PS ;
SCHWEIZER, EK ;
LANG, ND .
PHYSICAL REVIEW LETTERS, 1991, 66 (09) :1189-1192
[8]   ENERGY AND STRUCTURE OF UNIAXIAL INCOMMENSURATE MONOLAYER SOLIDS - APPLICATION TO XE/PT(111) [J].
GOTTLIEB, JM .
PHYSICAL REVIEW B, 1990, 42 (08) :5377-5380
[9]   THE RELATIVISTIC LAYER-RESOLVED ELECTRONIC-STRUCTURE AND PHOTOEMISSION OF THE ADSORBATE SYSTEM XE/PT(111) [J].
HENK, J ;
FEDER, R .
JOURNAL OF PHYSICS-CONDENSED MATTER, 1994, 6 (10) :1913-1926
[10]   PHOTOEMISSION FROM PHYSISORBED XENON - EVIDENCE FOR LATERAL INTERACTIONS [J].
HORN, K ;
SCHEFFLER, M ;
BRADSHAW, AM .
PHYSICAL REVIEW LETTERS, 1978, 41 (12) :822-825