𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Properties of isomers of the cluster Ni8 from density functional studies

✍ Scribed by Sven Krüger; Thomas J. Seemüller; Alexander Wörndle; Notker Rösch

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
201 KB
Volume
80
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

A density functional study of ground-sta
A density functional study of ground-state and excited-state properties of CoAl2Cl8(g)
✍ Karen G. Doclo; Claude A. Daul; Steven Creve 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 206 KB 👁 1 views

## Ž . Density functional DF theory using both local and gradient-corrected functionals is Ž . used to optimize the ground-state geometry of CoAl Cl g . The method to obtain the 2 8 multiplet structure includes first-and second-order electrostatic interactions. From these results and the calculati

Hybrid density functional theory study o
Hybrid density functional theory study of hydrogen cluster aromaticity by computing their relative energies and magnetic properties
✍ Branko S. Jursic 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 148 KB 👁 1 views

Magnetic properties and energies of linear and planar hydrogen clusters in their singlet and triplet electronic states were computed with the B3LYP hybrid density functional theory method. The energy of cyclization and change of magnetic properties in the course of cyclization of isoelectronic hydro

Local Density Functional Study of Copper
Local Density Functional Study of Copper Clusters: A Comparison between Real Clusters, Model Surface Clusters, and the Actual Metal Surface
✍ Xavier Crispin; Christophe Bureau; Victor Geskin; Roberto Lazzaroni; Jean-Luc Br 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 420 KB 👁 2 views

Density Functional Theory is used to study the influence of to the system, a simple expression is proposed to estimate its value from the eigenenergies of the frontier levels in neutral the size of copper clusters modeling the Cu(100) surface, on the electronic properties: ionization potential, elec