In:
Molecules, MDPI AG, Vol. 24, No. 3 ( 2019-01-30), p. 505-
Abstract:
The aggregation of Au atoms onto a Au dimer (Au2) on a MgO (001) surface was calculated by restricted (spin-un-polarized) and unrestricted (spin-polarized) density functional theory calculations with a plane-wave basis and the approximate spin projection (AP) method. The unrestricted calculations included spin contamination errors of 0.0–0.1 eV, and the errors were removed using the AP method. The potential energy curves for the aggregation reaction estimated by the restricted and unrestricted calculations were different owing to the estimation of the open-shell structure by the unrestricted calculations. These results show the importance of the open-shell structure and correction of the spin contamination error for the calculation of small-cluster-aggregations and molecule dimerization on surfaces.
Type of Medium:
Online Resource
ISSN:
1420-3049
DOI:
10.3390/molecules24030505
Language:
English
Publisher:
MDPI AG
Publication Date:
2019
detail.hit.zdb_id:
2008644-1