Published April 2007
| Version v1
Journal article
DFT based study of Aun (4-7) clusters: new stabilized geometries
Creators
- 1. Laboratoire de Physique Theorique, Groupe de physique du Solide, Universite, A/Mira, Bejaia, 06000 (Algeria)
- 2. Physics Department, Universite M/Mammeri, Tizi Ouzou (Algeria)
Description
Based on the density functional theory, we demonstrate that Aun (n=4-7) can have stabilized configurations such as like-ring and three dimensional (3D) clusters. Au4 adopt the square geometry with the D4h space group. The Au6 hexagonal cluster seems to be more stable than all other geometries with a zero magnetic moment. A new 3D Au6 can be retrieved with a slight difference in binding energy compared with the cyclic one
Additional details
Identifiers
- DOI
- 10.1088/0031-8949/75/4/005;
- PII
- S0031-8949(07)31124-05;
Publishing Information
- Journal Title
- Physica Scripta (Online)
- Journal Volume
- 75
- Journal Issue
- 4
- Journal Page Range
- p. 411-413
- ISSN
- 1402-4896
INIS
- Country of Publication
- United Kingdom
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 38080714
- Subject category
- S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
- Descriptors DEI
- ATOMIC CLUSTERS; BINDING ENERGY; DENSITY FUNCTIONAL METHOD; GOLD; MAGNETIC MOMENTS; SPACE GROUPS; THREE-DIMENSIONAL CALCULATIONS
- Descriptors DEC
- CALCULATION METHODS; ELEMENTS; ENERGY; METALS; SYMMETRY GROUPS; TRANSITION ELEMENTS; VARIATIONAL METHODS