𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Preliminary results of a theoretical ab initio model study of adsorption on ionic crystals

✍ Scribed by M. Bourg

Publisher
John Wiley and Sons
Year
1984
Tongue
English
Weight
299 KB
Volume
26
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

The adsorption of metals on ionic surfaces takes place on preferential sites and is affected by the presence of defects. In order to provide some theoretical indication concerning electronic energy changes connected with these effects, we have extended previous work [A. Julg and M. Bourg, J. Phys. Lett. 43, L243 (1982)] where Li__~n~__ clusters embedded in a matrix simulated by point charges had been studied by STO‐6G (G‐70) calculations. We have treated an Li~2~ molecule in the presence of an fcc lattice of positive and negative point charges placed at the distances characteristic of an LiF crystal: The perfect surface as well as steps and point defects have been thus simulated. In this article we briefly describe the results obtained.

πŸ“œ SIMILAR VOLUMES

The acidity of surface silanol groups. A
The acidity of surface silanol groups. A theoretical estimate based on ab initio calculations on a model surface
✍ Joachim Sauer; JΓΆrg-RΓΌdiger Hill πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 425 KB

Quantum chemical SCF calculations on a double four-membered silicate ring model, H Si 0 s s \*e, of silica yield a theoretical estimate of 1400 f 25 kJ/mol for the heat of deprotonation of surface silanol groups, in close agreement with a value of 1390 \* 25 kJ/mol inferred from spectroscopy. The pr

Ab initio studies on the nonplanarity of
Ab initio studies on the nonplanarity of a peptide unit: Calculations on model compounds
✍ A. Sawaryn; J. S. Yadav πŸ“‚ Article πŸ“… 1982 πŸ› John Wiley and Sons 🌐 English βš– 521 KB

## Abstract The nonplanarity of a peptide unit has been studied by the __ab initio__ method (GAUSSIAN 76) considering both the pyramidal structure of nitrogen and the variation of the Ο‰ angle for the __N__‐methyl‐acetamide and __N__‐ethyl‐acetamide in their __cis__ and __trans__ conformations. Seve