THEORETICAL-STUDY ABOUT THE ADSORPTION OF LEAD ON (111), (100), (110) MONOCRYSTALLINE SURFACES OF GOLD

被引：6
|
作者：
ROJAS, MI
DASSIE, SA
LEIVA, EPM
机构：
[1] Unid. Doc. de Matemáticas, INFIQC Fac. Cs. Qcas. UNC, RA-5016 Córdoba, C. C. 61
来源：
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS | 1994年 / 185卷
关键词：
UNDERPOTENTIAL DEPOSITION; ADSORPTION; SINGLE CRYSTAL SURFACES; SEMIEMPIRICAL CALCULATION;
D O I：
10.1524/zpch.1994.185.Part_1.033
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 adsorption of a single lead atom on the three main single crystal surfaces of gold is theoretically studied, and the minimal energy position for the adsorbate is determined in all cases. The calculations are performed using the extended Huckel method including core repulsions, and the substrate is represented in the cluster approximation. The adsorption is found to take place on a hollow site for the three faces, the 111 face showing also an alternative on atop adsorption site. The stability of the adsorbed atom is found to increase in the order (111) < (100) < (110). The theoretical results for the adsorption energy are compared with experimental data.
引用
收藏
页码：33 / 50
页数：18
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