Dissertation > Excellent graduate degree dissertation topics show

Organic magnetic [Ni (cyclam)] [Cu (tfadt) _2] and Co (N_3) (4-acetylpridine) Density Functional Theory Study

Author: ShenQingSong
Tutor: YaoKaiLun
School: Huazhong University of Science and Technology
Course: Condensed Matter Physics
Keywords: Organic ferromagnets Electronic structure Azido Density of states
CLC: O482.5
Type: Master's thesis
Year: 2009
Downloads: 20
Quote: 0
Read: Download Dissertation

Abstract


In this paper we use two kinds of calculation software WIEN2k calculation pure organic non- magnetic and magnetic moment of the electron density of states . Obtained by calculating the density of states, we found , which has four distinct material has semiconductor properties , a material having metallic properties, these materials have important applications . Calculated first class material containing - (tfadt) group of non-pure metal organic magnetic materials [Ni (cyclam)] [Cu (tfadt) 2]. Based on the calculated density of states and the magnetic moment , we know that the magnetic material mainly composed of Ni atoms and d orbitals of Cu atoms Electronics provides . The total magnetic moment of the compound 3.000 u B, which is experimentally measured total spin S = 3/2 consistent. At the same time , Ni and Cu atoms, atomic magnetic moment same sign , indicating the existence of ferromagnetic coupling between them . The S atom and the N atom of the magnitude and sign of the moment , that the ferromagnetic coupling of the compound along the chain transfer Cu-SCN-Ni , and the ferromagnetic coupling is generated spin delocalization mechanism . The second class of materials is calculated : azide group - (N3) of different ligand group of non-pure organic magnetic material [Cu (benzoate) (N3)] n, [Cu (1-naphthoate) (N3)] n , [Cu (2-methyl-benzoate) (N3)] n and Co (N3) (4-acetylpridine). Via first-principles calculations and found that the front three magnetic material is an organic semiconductor material , the first material and the second spin-up electron density of states and the Fermi surface is tangent to the third spin-down electron states of materials density and Fermi surface tangent . The magnetic compound mainly composed of Cu atoms d orbital electron available . Ligand compounds ferromagnetic coupling in the transfer role , both spin delocalization mechanisms involved , there are also spin polarization mechanisms involved . Materials have a ferromagnetic coupling along the chain Cu-N1-Cu to pass . Finally, I calculate a material is Co (N3) (4-acetylpridine) 2, four different materials of the above , it is an organic metal material , and the terminal azido group on the nitrogen atom two moments are not equal , a difference of nearly an order of magnitude. We believe that this was mainly due to ferromagnetic coupling azido- way transmission is changed, and the magnetic center of the Cu ion into a Co ions .

Related Dissertations

  1. First-Principles Studies of Blacl Phosphorus and LiMn2O4 as Electrode Material for Lithium Ion Batteries,TM912
  2. First-Principles Studies of Cathode Material Srn+1TinO3n+1（n=1,2,3,∞） for Solid Oxide Fuel Cell,TM911.4
  3. A Study for Structure and Properties of OsnN0, ± （n=1-6） Clusters,O641.1
  4. First-principles Study on Magnetic and Optical Properties of Rutile TiO2,O614.411
  5. Investigation of Electronic Structure and Hydrogen Storage Properties on RENi5-based Alloy,TG139.7
  6. ZnSe / Si heterojunction Nanowires,TB383.1
  7. Based PREEvision automotive electrical and electronic architecture design and research,U463.6
  8. First Principles Study on Electronic and Optical Properties of TiO2 Polymorphs,TN304.21
  9. LaB_6 optical properties of first-principles calculations and experimental study,O482.3
  10. First Principles Study of Structural and Electronic Properties of AlnN2 （n=1-18） Clusters,O469
  11. First-principles Study of Carbon Nanotubes for Hydrogen Storage,TB383.1
  12. Theoretical Calculation and Analysis of Electronic Structure of Single-Walled Carbon Nanotube,TB383.1
  13. Ferrocenyl polymer electronic structure and transport properties Relations,O634
  14. First Principles Study of the Electronic Structure and Optical Properties of Doped LaAlO3,O614.331
  15. First-Principles Studies of Cathode Material LiMPO4 （M=Mn, Fe） of Lithium Ion Batteries,TM912
  16. 2"、 Co（N3） （4-acetylpridine）">Dft Investigation on the Organic Magnets "Ni（cyclam）" "Cu（tfadt）2"、 Co（N3） （4-acetylpridine）,O482.5
  17. First Principle Study on the Multiferroic BiFeO3 and the Doped Materials,O481
  18. First-principles Study on Optical Properties of Si Nanoparticles and Ferroelectric Materials,O482.3
  19. First-principles study YBaCo_4O_7 oxygen absorption performance,O469
  20. First-Principles Study on the Properties of δ and γ" Phases and the Recrystallization Behavior of Cold Rolled INCONEL 718 Super-Alloy,TG111.7
  21. A Density Functional Theory Study of O Adsorption on the Ni(111) and Ni(100) Surfaces,TG111.1

CLC: > Mathematical sciences and chemical > Physics > Solid State Physics > Solid nature of the > Magnetic properties
© 2012 www.DissertationTopic.Net  Mobile