The binding energies of small Be clusters
โ Scribed by R.J. Harrison; N.C. Handy
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 632 KB
- Volume
- 123
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
โฆ Synopsis
The recent success of ab initio calculations in predicting the existence of several vibrational states of Be, %'Xl (now experimentally verified) shows that it is necessary to perform highly accurate calculations on small Be clusters for results to be reliable. We report the results of such calculations on Be, and Be, which we estimate to have binding energies of 24 and 75 kcal/mole, respectively.
๐ SIMILAR VOLUMES
## Abstract The atom by atom growing of the energetically most favourable lithium clusters of 2 to 10 atoms was studied. The clusters had the structure of a body centered cubic lattice of lithium. The LCAOโHMO method was used for the energetic description of the clusters. It was assumed that there
The ab initio many-body model potentials for the Li and Be clusters 3 3 are constructed. Analysis of its exchange and dispersion contributions allows to elucidate the nature of binding in these clusters. The Li clusters are formed by the covalent 3 chemical bonding, although the interstitial orbital
Binding energies and bond distances are calculated with the semiempirical MO method SINDO 1. A quasilinear relationship is found between normalized binding energies or average bond distances and relative average coordination numbers. It is demonstrated that binding energy per unit and binding energy
The Gaussian-2 (G2) theoretical procedure, based on ab initio molecular orbital theory, is used to calculate the energies of mixed triatomic clusters of carbon and silicon. The G2 energies are used to derive accurate binding energies which are compared with experimental values.
We investigate the structural, vibrational, and energetic properties of [Be( HzO),]\*+ clusters with n = 1, 2, 3, 4, and 6 water molecules, relevant to Be \*+ hydration. The Becke exchange gradient-corrected local density approximation is used in the framework of a pseudopotential representation of