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Density Functional Theory Studies on the Structures and Electronic Properties of Mo and Mo2N Clusters

Author: ChenHang
Tutor: ZhuHengJiang
School: Xinjiang Normal University
Course: Theoretical Physics
Keywords: Mo clusters Mo2N clusters Density functional theory Structural optimization Electronic Properties
CLC: O561
Type: Master's thesis
Year: 2010
Downloads: 37
Quote: 0
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Abstract


Clusters gathered from several to several thousand atoms the formation of a relatively stable substance, between micro atom and a macroscopic solid material between the transition structure of a special material, showing a novel dependence on the size of the physical and chemical the nature of its in-depth study will help to provide a scientific basis for the rational design and modification of the micro-scale materials. In recent years, very active for the experimental and theoretical studies of molybdenum clusters, on the one hand, because the of molybdenum clusters and molybdenum nitride clusters potentially important applications in nano-functional materials, electronic components and catalyst, on the other hand the molybdenum clusters Research nanoparticles cluster structures block the process of changing from small to big until, the nature of the evolution of the model. Article Density Functional Theory Study the Mo n (n = 2-10) clusters and Mo , 2n N n (n = 1 - 5) Clusters derivative mode and electronic properties. Electronic exchange-correlation effects take generalized gradient approximation PW91 in the form and select the Fourier transform-based density functional semi-core pseudopotential (DSPP) to deal with the core issues, between the molybdenum atoms used simultaneously with d polarization functions including double numerical basis set (DND) to resolve the core effect, all first-principles calculations using density functional theory DMol 3 package. Study found diatomic Mo n (n = 2-10) clusters, linear structure has combined with the trend, and the even-numbered clusters than the adjacent odd-numbered clusters stable; planar structure in the odd-numbered atomic clusters The jagged stable, more stable even number of atomic clusters polygon; most stable of the three-dimensional structure in all dimensions. The analysis shows that the total magnetic moment of the clusters linear structure of even-numbered clusters magnetic moment is quenched, the odd-numbered clusters with larger anti-magnetic moment; have 2μB the magnetic moments of the structure of the ground state only Mo3 and Mo8. Second energy difference of the ground-state structure, the vertical ionization potential and the energy gap show that the Mo5 for magic number clusters. Analysis showed that the thermodynamic properties of the magic number clusters Mo5 standard thermodynamic functions increase with increasing temperature. Of Mo 2n (n = 1-5), the N n clusters, the study of geometry show that Mo 2n the N n < / sub> (n = 1-5) clusters ground state structure is surrounded corresponding Mo n (n = 2,4,6,8,10) on the center of the nuclear structure of the ground state of the cluster N atom forms. And clusters average binding energy, ionization potential, vertical ionization potentials, adiabatic affinity vertical pro potential, and can gap and Mulliken population electronic properties. The energy gap to indicate that the clusters having a strong chemical activity. Mulliken population analysis found that the charge transfer between different atoms in the clusters; charge transfer by Mo atoms are transferred to the N atom and the number of transfers charge to increase with the size. Article results for in-depth understanding of the Mo clusters and doping of Mo the 2 N cluster structure derivatives and electronic performance will provide some help to provide reliable experimental theoretical basis.

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CLC: > Mathematical sciences and chemical > Physics > Molecular physics, atomic physics > Molecular Physics
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