Validation of theoretical methods for the structure and energy of aluminum clusters

Article Abstract:

The geometries of and atomization energies of small aluminum clusters (Al2-Al7) are calculated with the highly accurate multicoefficient Gaussian-3 version 3 method (MCG3/3). The Al clusters, with diameters up to 0.7 nm, are studied in order to develop some methods that are suitable to predict the properties of nanoparticles.

Nanotechnology, Properties

---

Analytic potential energy for stimulating aluminum nanoparticles

Article Abstract:

A scheme for parametrizing analytic potential energy functions (PEFs) for nanoparticle systems that uses a limited set of bulk data and electronic structure calculations for small clusters was described. The scheme was validated using pure aluminum systems.

Electric properties, Thermal properties, Electron configuration, Chemical properties

---

Analytic potential energy functions for aluminium clusters

Article Abstract:

Nineteen analytic potential energy functions (PEFs) for aluminium were obtained from the literature. The data set was also used to develop, parameterize and systematically study the effectiveness of several functional forms.

Analysis, Aluminum, Molecular dynamics, Chemistry, Physical and theoretical, Physical chemistry, Potential energy

Similar abstracts:

• Abstracts: A combined experimental and theoretical evaluation of the structure of hydrated microporous aluminophosphate AlPO(sub 4)-18
• Abstracts: Orientation effects on nitric acid dihydrate films. A theoretical study of the structure and spectra of nitric acid hydrates crystals
• Abstracts: The effect of chemical states of dopants on the microstructures and band gaps of metal-doped ZrO2 thin films at different temperatures
• Abstracts: Atomistic simulation of nafion membrane. 2. dynamics of water molecules and hydronium ions. Neutron scattering study of the dynamics of hydronium Ion in (H3O)Zr2(PO4)3 nasicon across the order-disorder transition
• Abstracts: Polymorphic behavior in protein-surfactant mixtures: The water-bovine serum albumin-sodium taurodeoxycholate system

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.