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A density-functional study of small titanium clusters
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In this article, the inner-shells of the titanium atom played an important role in the formation of the small titanium clusters and the ionization potentials and magnetic moments for these small Ti-N clusters are also presented.Abstract:
The atomic structures and electronic properties of small Ti-N (N=2-10) clusters have been studied by using the density-functional theory with a local spin density approximation. We find that the inner-shells (3s3p) of the titanium atom plays an important role in the formation of the small clusters. We have obtained the ground state of titanium clusters, Ti-7 is found to be a magic cluster, which is in good agreement with the experimental results. Starting with Ti-8 cluster some features of the electronic structure of the titanium bulk have been developed. The ionization potentials and magnetic moments for these small titanium clusters are also presented. (C) 2000 American Institute of Physics. [S0021- 9606(00)30544-X].read more
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Evolution of the structural, energetic, and electronic properties of the 3d, 4d, and 5d transition-metal clusters (30 TMn systems for n = 2-15): a density functional theory investigation
TL;DR: An extensive and comparative study addresses size effects along with the evolution of d-orbital occupation for the TMn gas-phase cluster properties, found to be the main stabilization mechanism, helping in the understanding of the structural patterns.
Journal ArticleDOI
Structural and electronic properties of small titanium clusters: A density functional theory and anion photoelectron spectroscopy study
TL;DR: In this paper, the structural and electronic properties of the ground state of a given anion were investigated using the generalized gradient approximation of the density of states (DOS) and the adiabatic electron binding energies.
Journal ArticleDOI
Stable Tin (n = 2-15) clusters and their geometries: DFT calculations.
Martin Salazar-Villanueva,Pedro H. Hernandez Tejeda,Umapada Pal,José Francisco Rivas-Silva,Jose I. Rodriguez Mora,J.A. Ascencio +5 more
TL;DR: A detailed structural analysis for small Tin (n = 2-15) clusters based on ab initio quantum mechanical calculations of their binding energies, frontier orbital gaps, and second energy derivatives revealed that while the smaller clusters (n < or = 8) prefer hexagonal atomic arrays with bulklike crystal symmetry, the bigger clusters prefer pentagon atomic arrays.
Journal ArticleDOI
Evolution of Small Ti Clusters and the Dissociative Chemisorption of H2 on Ti
TL;DR: In this article, the sequential growth of small titanium clusters with up to 15 atoms and the dissociative chemisorption of H2 on the minimum energy clusters have been studied within density functional theory under...
Journal ArticleDOI
First-principles study of the electronic structures of icosahedral TiN (N=13,19,43,55) clusters.
Shan Ying Wang,Jing Zhi Yu,Hiroshi Mizuseki,Jia-An Yan,Yoshiyuki Kawazoe,Chong Yu Wang,Chong Yu Wang +6 more
TL;DR: It is found that the icosahedral structures are the most stable ones except for Ti(43), where fcc close-packed structure is favorable in energy.
References
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TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
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A local exchange-correlation potential for the spin polarized case: I
U von Barth,L Hedin +1 more
TL;DR: In this article, a spin dependent one-electron potential pertinent to ground state properties is obtained from calculations of the total energy per electron made with a 'bubble' (or random phase) type of dielectric function.
Journal ArticleDOI
The density functional formalism, its applications and prospects
Robert O. Jones,Olle Gunnarsson +1 more
TL;DR: In this paper, the authors survey the local density functional formalism and some of its applications and discuss the reasons for the successes and failures of the local-density approximation and some modifications.