A THEORETICAL-STUDY OF ATOMIC FLUORINE CHEMISORPTION ON THE NI(100) SURFACE

被引:47
作者
SIEGBAHN, PEM
PETTERSSON, LGM
WAHLGREN, U
机构
[1] Institute of Theoretical Physics, University of Stockholm, S-11346 Stockholm
关键词
D O I
10.1063/1.460679
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
Cluster size convergency of the chemisorption energy has been studied for the case of fluorine on Ni (100). Bond preparation of the cluster is found to be equally important for fluorine as for the previously studied hydrogen chemisorption. An estimate of the chemisorption energy for fluorine in the fourfold hollow site of Ni (100) is reached based on the average value for the bond-prepared clusters, a correction for the use of one-electron ECP's, an estimate of the basis set limit and finally adding the effect of 3d correlation. The chemisorption energy is in this way estimated to be about 120 kcal/mol. Even though the bonding between fluorine and the surface should be regarded as almost totally ionic, there is still no correspondence between the chemisorption energy for a cluster and the highest ionization energy (Fermi level) of that cluster. The critical feature of bond preparation is that it allows the fluorine lone-pair electrons pointing down towards the surface to be fitted into the electronic structure of the cluster.
引用
收藏
页码:4024 / 4030
页数:7
相关论文
共 20 条
[1]   GENERAL CONTRACTION OF GAUSSIAN-BASIS SETS .1. ATOMIC NATURAL ORBITALS FOR 1ST-ROW AND 2ND-ROW ATOMS [J].
ALMLOF, J ;
TAYLOR, PR .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (07) :4070-4077
[2]   ABSORPTION SPECTRUM OF GASEOUS F- AND ELECTRON AFFINITIES OF HALOGEN ATOMS [J].
BERRY, RS ;
REIMANN, CW .
JOURNAL OF CHEMICAL PHYSICS, 1963, 38 (07) :1540-&
[3]   A MODIFIED COUPLED PAIR FUNCTIONAL-APPROACH [J].
CHONG, DP ;
LANGHOFF, SR .
JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (10) :5606-5610
[5]   TREATMENT OF INTERSHELL CORRELATION-EFFECTS IN ABINITIO CALCULATIONS BY USE OF CORE POLARIZATION POTENTIALS - METHOD AND APPLICATION TO ALKALI AND ALKALINE-EARTH ATOMS [J].
MULLER, W ;
FLESCH, J ;
MEYER, W .
JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (07) :3297-3310
[6]   THE NATURE OF THE SURFACE CHEMICAL-BOND - A COMPARISON BETWEEN THE MOLECULAR AND SOLID-STATE PICTURES [J].
PANAS, I ;
SIEGBAHN, PEM .
JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (07) :4625-4627
[7]   ON THE CLUSTER CONVERGENCE OF CHEMISORPTION ENERGIES [J].
PANAS, I ;
SCHULE, J ;
SIEGBAHN, P ;
WAHLGREN, U .
CHEMICAL PHYSICS LETTERS, 1988, 149 (03) :265-272
[8]   MODEL STUDIES OF THE CHEMISORPTION OF HYDROGEN AND OXYGEN ON NICKEL SURFACES .2. ATOMIC CHEMISORPTION ON NI(100) [J].
PANAS, I ;
SIEGBAHN, P ;
WAHLGREN, U .
THEORETICA CHIMICA ACTA, 1988, 74 (03) :167-184
[9]   MODEL STUDIES OF THE CHEMISORPTION OF HYDROGEN AND OXYGEN ON NICKEL SURFACES .1. THE DESIGN OF A ONE-ELECTRON EFFECTIVE CORE POTENTIAL WHICH INCLUDES 3D RELAXATION EFFECTS [J].
PANAS, I ;
SIEGBAHN, P ;
WAHLGREN, U .
CHEMICAL PHYSICS, 1987, 112 (03) :325-337
[10]   THE EFFECTS OF CORE (3D) CORRELATION ON CHEMISORPTION [J].
PETTERSSON, LGM ;
AKEBY, H ;
SIEGBAHN, P ;
WAHLGREN, U .
JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (07) :4954-4957