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Center for Informatics

We report the results of electronic structure calculations for the bulk and layers of the alkaline earths (Be-Ba) made using the linearized muffin-tin orbital method within the local density approximation. In agreement with experiments, bulk calcium and strontium are found to undergo a metal-semi-metal transition under compression, whereas for each of these elements a single (100) layer is found to have vanishing density of states at the Fermi energy at normal pressure. A layer of Ba, on the other hand, exhibits a similar behaviour under expansion. As compared to the bond length for the bulk, there is an expansion for a single layer in all of the cases. This expansion is large for Mg, which is consistent with the large bond length of the Mg dimer. The binding energy for a single layer is close to its value for dimers but it increases by a large amount for three layers. These results are discussed in terms of the changes in the s-p/d hybridization with the reduction in the coordination and its importance for understanding the properties of clusters of transition metals. {\textcopyright} 1999 IOP Publishing Ltd.

World University root node

Journal of Physics Condensed Matter

Electronic structure of the bulk and layers of the alkaline earths (Be-Ba)

The present interest in fuzzy theory is mainly due to successful fuzzy logic controller applications in industrially important systems. Using a priori information elicited from the process operator fuzzy logic controllers can control process disturbances and uncertainties that would normally be difficult for conventional controllers. Application of fuzzy set theory on the proportional-integral (PI) control law introduces gain scheduling ability into the PI controller. By modifying the rule base, it is possible to link the controller gain values to the process variable value.

Hydrocarbon Processing

Improve controller performance with simple fuzzy rules

We present a study of the surface segregation at the (111) surface of a random Al50Zn50 alloy and a study of an AlZn alloy at the (111) surface of Al at zero temperature by means of the linear muffin-tin orbitals Green's-function technique. We find that zinc segregates in the surface layer and that the phase separation exists in the surface solid solution of random AlZn alloys.

Physics of Low-Dimensional Structures

Surface Segregation in AlZn Random Alloys

Novel materials design and properties

FIRST PRINCIPLES MOLECULAR DYNAMICS STUDIES OF ADSORPTION ON CLUSTERS

Frontiers in Materials Modelling and Design

Adsorption on Clusters

Strontium clusters of size 2 to 20 atoms have been studied within the local density approximation using the ab-initio molecular dynamics method with a plane wave basis in which the s and p electron wavefunctions are well represented. The resulting low lying isomers are optimized using a full-potential linear muffin tin orbital method which treats the d-electrons also on an equal footing. We find that the d electrons contribute significantly to the binding energy as the cluster size grows, expedite the onset of metallicity and induce icosahedral growth. These results are in complete agreement with the experimental finding of rare-gas like magic clusters of group IIA elements and suggest that the observation of icosahedral growth in some transition metal clusters may have a similar origin.

arXiv preprint cond-mat/

D-Electron Induced Icosahedral Growth in Strontium Clusters

The electronic structures of (Formula presented) and (Formula presented) clusters of cuboctahedral and icosahedral symmetries are analyzed by the self-consistent spin-polarized density-functional scheme using the norm-conserving pseudopotential in the linear combination of atomic orbitals method. The electronic structure is discussed in relation to the shell structure of the giant atom. The stable atomic structure is discussed, considering the effects of the generalized gradient approximation of the exchange-correlation potential, the spin-orbit splitting and the Jahn-Teller effect. The spin-orbit coupling effect depends on the symmetry of the whole cluster. It is the largest of these effects for Pt and it is as large as the spin polarization effect for Pd. The electronic structure of Pd and Pt clusters of 13 atoms is comprehended as a complex of the shell structure and the localized Pd-(Formula presented) or Pt-(Formula presented) orbitals. The Jahn-Teller effect seems to be small to keep the shell structure. For both Pd and Pt metals the cuboctahedron clusters are more stable and have small spin polarization, (Formula presented) for the Pd cluster and (Formula presented) for the Pt cluster. {\textcopyright} 1998 The American Physical Society.

Physical Review B - Condensed Matter and Materials Physics

Atomic and electronic structures of and clusters

Physical Review B

Structure and electronic properties of Al 14 and Al 13 Na clusters

We present the results of cellular automaton and Monte Carlo simulations for the case of CO oxidation on a catalytic surface with simultaneous adsorption, reaction, and diffusion, including the Eley-Rideal step in the reaction mechanism. The results show that the carbon monoxide diffusion on the catalytic surface does not alter the qualitative nature of phase transitions. Also for any given adsorption to diffusion ratio the cellular automaton predicts slightly lower values of the phase transition point. The automaton has considerable speed advantage and corroborates the Monte Carlo simulation results. © 1998 American Chemical Society.