Dissertation > Excellent graduate degree dissertation topics show

Density Functional Theory Study of Alkaline Metal Nitrogen Binary Clusters

Author: WangWeiChao
Tutor: ChenYuHong
School: Lanzhou University of Technology
Course: Condensed Matter Physics
Keywords: An alkali metal nitride, An alkali metal azide compound Clusters Density functional theory Structure and Properties
CLC: TG111
Type: Master's thesis
Year: 2011
Downloads: 40
Quote: 0
Read: Download Dissertation

Abstract


Alkali metals and their compounds in the production and living with a wide range of applications, more and more people to study their physical and chemical properties. At present, the nitrogen-containing compounds of alkali metal clusters is still very limited. In this paper, the use of hybrid density functional of the density functional theory (DFT/B3LYP) method, using the 6-311G * basis sets (K 3 N) n (n = 1 5 ) nitride clusters (MN 3 ) n (n = 1 5 , M = Na, K) stacked the structure and properties of nitrogen compounds clusters. Chapter 2 have been optimized (K 3 N) n (n = 1 5 ) clusters are the most stable structure, and its effectiveness the nature of the key characteristics of the charge distribution, vibration characteristics and stability were calculated and analyzed. The results show that: the increase of n, (K 3 N) n (n = 1 5 ) clusters are the most stable structure gradually by the planar structure to the three-dimensional structure of the space, (K 3 N) 4, (K 3 N) 5 clusters of crystal-like layered structure; clusters of N coordination number more common 5,6; clusters of N atoms average natural charge of -1.6078 e, the average natural Charge of K atoms 0.5495 e KN key to a strong ionic bond; (K 3 N) 4 clusters have relatively high kinetic stability. Chapter 3 optimized the (NaN 3 ) n (n = 1 5 ) the most stable structure of the clusters and their bonding characteristics, charge distribution, vibration characteristics nature and stability were calculated and analyzed. The results obtained azido linear clusters, the NaN 3 clusters are the most stable structure for a linear structure, (NaN 3 ) n (n = 2 3 ) clusters the most stable structure of the ring structure, (the NaN 3 ) n (n = 4 5 ) clusters the most stable structure is composed of (NaN -< / sub>) plane and the spatial structure of the most stable structure of 2 clusters formed. NN bond length in 0.1154 0 .1196 nm, N-Na bond length in 0.2053 0 .2443 nm; azido, the middle of the N atom and both ends of the N atoms, respectively positive and negative electrically stronger negative charge of the N atom and the direct effect of the Na atom, an ionic bond is formed between the N atom and the metal Na atoms. (NaN 3 ) n (n = 1 5 ) clusters the most stable structure, in 2180 2 240cm-1 of the IR spectrum of the vibration strongest peak vibration mode for NN bond azido antisymmetric stretching vibration. (NaN the 3 ) The 3 clusters having relatively high kinetic stability. Chapter 4 Optimization (KN 3 ) n (n = 1 5 ) clusters are the most stable structure and its bonding characteristics charge distribution, vibration characteristics nature and stability were calculated and analyzed. Results (NaN 3 ) n (n = 1 5 ) clusters similar azido linear clusters exist, KN 3 clusters the most stable structure linear (the KN 3 ) n (n = 2 3 ) the clusters most stable structure for the ring structure, (KN 3 ) n ( n = 4 5 ) clusters the most stable structure is the plane formed by (KN 3 ) 2 clusters the most stable structure and spatial structure. NN bond length in 0.1156 0 .1196 nm, NK bond length in 0.2357 0 .2927 nm; azido, in the middle of the N atom positively charged, negatively charged ends of the N atom, and stronger negative charge of the N atom and the direct effect of K atoms, an ionic bond is formed between the N atom and a metal K atoms. (KN 3 ) n (n = 1 5 ) clusters the most stable structure, in 2180 2 230 cm-1 segment of the IR spectrum vibration peak of the strongest vibration mode for NN bond azido antisymmetric stretching vibration. (The KN 3 ) 3 clusters have a relatively high kinetic stability.

Related Dissertations

  1. Urothermal Synthesis, Structure and Characterization of Functional Coordination Polymers,O631.3
  2. Effect of Reinforcing Materials on the Properties of Nitrile Butadiene Rubber,TQ333.7
  3. Quinoline ring substituted camptothecin QSAR Studies,R914
  4. Scientific Concept of Development Perspective Development of industrial cluster in Hubei Province liquor,F426.82
  5. Educational Administration System Optimization Study Online Course,TP393.09
  6. WC / graphene composite electronic structure and electron transport properties,O613.71
  7. 1,3 - propanediamine shrink o-vanillin 3d-4f heteronuclear bimetallic complexes synthesis, structure and properties of,O627.3
  8. Density Functional Theory Calculation on Principle Vitamin Eliminating Free Radicals,TS201
  9. A Density Functional Theory Study for Wn C0,± （n=1-6） Clusters,O641.1
  10. Syntheses, Structures and Properties of Metal-organic Coordination Polymers Based on Long-Chain Aromaticmulticarboxylate,O631.3
  11. A Study for Structure and Properties of OsnN0, ± （n=1-6） Clusters,O641.1
  12. Influence of Doping Effect on Zinc Oxide by First Principles Studies,O614.241
  13. Synthesis, Conformation and Character of W/Cu/S Supermolecule Clusters Containing Tp~* Group,O611.4
  14. Construction, Characterization and Properties of Tp~*-Containing W/S/Cu Clusters,O611.4
  15. Study on Preparation and Properties of Polyimide/SiO2 Hybrid Films,TB383.2
  16. The Application of Linux Cluster System Based on the Load Balancing Algorithm in Webgis,TP393.05
  17. Ortho - phenyl ether type phenolic resin synthesis and ammonia-free molding compound,TQ323.1
  18. Study on the Development of Wood Processing Industry in Putian City,F426.88
  19. First-principles Study on Magnetic and Optical Properties of Rutile TiO2,O614.411
  20. The Study of Forming Process and Properties of PTT/PET Skin-Core Composite Monofilament with Large Diameter,TQ340.64
  21. Research on Structure and Mechanical Property of Hook and Loop Fastener,TE931.2

CLC: > Industrial Technology > Metallurgy and Metal Craft > Metallurgy and Heat Treatment > Metallurgy ( Physical Metallurgy ) > Physics of metals
© 2012 www.DissertationTopic.Net  Mobile