Magnetic and electronic structures of finite-size systems of Fe/Au(n)

Theoretical study on the electronic structure of small FemAln(m+n=6) clusters has been carried out at the BPW91 level, and the electronic structures, binding energy and vertical ionization potential of clusters were evaluated. For the stable clusters, the iron atoms gather together and form a maximum of Fe-Fe bonds, and the aluminum atoms locate around Fe core with a maximum of Fe-Al bonds. The binding energy and vertical ionization potential show that the Fe5Al, Fe4Al2 and Fe3Al3 clusters have higher stability, which results provide insight into the properties of iron-aluminides can be obtained from a finite size cluster model.

Download Full-text

Correlated Electronic Properties of a Graphene Nanoflake: Coronene

Molecules ◽

10.3390/molecules24040730 ◽

2019 ◽

Vol 24 (4) ◽

pp. 730 ◽

Cited By ~ 1

Author(s):

Suryoday Prodhan ◽

Sumit Mazumdar ◽

S. Ramasesha

Keyword(s):

Electronic Structures ◽

Finite Size ◽

Polynuclear Aromatic Hydrocarbons ◽

Electron Model ◽

Density Matrix Renormalization ◽

Higher Dimensional ◽

Graphene Derivatives ◽

Electron Correlation Effects ◽

Symmetry Adaptation ◽

Graphene Nanoflake

We report studies of the correlated excited states of coronene and substituted coronene within the Pariser–Parr–Pople (PPP) correlated π -electron model employing the symmetry-adapted density matrix renormalization group technique. These polynuclear aromatic hydrocarbons can be considered as graphene nanoflakes. We review their electronic structures utilizing a new symmetry adaptation scheme that exploits electron-hole symmetry, spin-inversion symmetry, and end-to-end interchange symmetry. The study of the electronic structures sheds light on the electron correlation effects in these finite-size graphene analogues, which diminishes going from one-dimensional to higher-dimensional systems, yet is significant within these finite graphene derivatives.

Download Full-text

The Nature of Oxide Surfaces: Topographic and Electronic Structure

Proceedings, annual meeting, Electron Microscopy Society of America ◽

10.1017/s0424820100150666 ◽

1993 ◽

Vol 51 ◽

pp. 966-967

Author(s):

Dawn A. Bonnell ◽

Yong Liang

Keyword(s):

Transition Metal Oxides ◽

Electronic Structures ◽

Recent Progress ◽

Spatial Localization ◽

Level Of Detail ◽

Scanning Tunneling ◽

Oxide Surfaces ◽

Tunneling Microscopy ◽

Considerable Effort ◽

Complete Understanding

Recent progress in the application of scanning tunneling microscopy (STM) and tunneling spectroscopy (STS) to oxide surfaces has allowed issues of image formation mechanism and spatial resolution limitations to be addressed. As the STM analyses of oxide surfaces continues, it is becoming clear that the geometric and electronic structures of these surfaces are intrinsically complex. Since STM requires conductivity, the oxides in question are transition metal oxides that accommodate aliovalent dopants or nonstoichiometry to produce mobile carriers. To date, considerable effort has been directed toward probing the structures and reactivities of ZnO polar and nonpolar surfaces, TiO2 (110) and (001) surfaces and the SrTiO3 (001) surface, with a view towards integrating these results with the vast amount of previous surface analysis (LEED and photoemission) to build a more complete understanding of these surfaces. However, the spatial localization of the STM/STS provides a level of detail that leads to conclusions somewhat different from those made earlier.

Download Full-text