Selected properties of Be clusters in ab initio model approximations
Journal Article
·
· J. Phys. Chem.; (United States)
Results of ab initio self-consistent field calculations are reported for electronic states of beryllium clusters comprised of 13, 19, 21, 33, 39, 51, 57, and 63 atoms. The clusters correspond to the second through ninth coordination shells of a central Be atom with internuclear separations taken from the lattice constants of the bulk hcp metal. Effective core potentials have been employed to replace the 1s core electrons, thereby reducing the complexity of the calculations. In addition, the use of the full D/sub 3h/ point group symmetry of each cluster results in substantial reductions of the number of two-electron integrals that must be computed and processed. Properties are calculated for selected electronic states and include binding energy, orbital energies, electric field gradient, nuclear-electron potential, diamagnetic shielding constant, second moments, and Mulliken populations. Overall net charges, second moments, and nuclear potentials become approximately constant in the larger clusters, indicating bulk behavior.
- Research Organization:
- Stevens Institute of Technology, Hoboken, NJ (USA)
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 6333366
- Journal Information:
- J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 92:11; ISSN JPCHA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
36 MATERIALS SCIENCE
360102 -- Metals & Alloys-- Structure & Phase Studies
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ALKALINE EARTH METALS
ATOMIC MODELS
BERYLLIUM
BINDING ENERGY
CRYSTAL STRUCTURE
DATA
ELECTRIC FIELDS
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
ENERGY LEVELS
INFORMATION
LATTICE PARAMETERS
MATHEMATICAL MODELS
METALS
NUMERICAL DATA
SELF-CONSISTENT FIELD
THEORETICAL DATA
360102 -- Metals & Alloys-- Structure & Phase Studies
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ALKALINE EARTH METALS
ATOMIC MODELS
BERYLLIUM
BINDING ENERGY
CRYSTAL STRUCTURE
DATA
ELECTRIC FIELDS
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
ENERGY LEVELS
INFORMATION
LATTICE PARAMETERS
MATHEMATICAL MODELS
METALS
NUMERICAL DATA
SELF-CONSISTENT FIELD
THEORETICAL DATA