QC295 : Study of structural and magnetic properties of transition mextals encapsulated inside Silicon Nanotubes
Thesis > Central Library of Shahrood University > Physics > MSc > 2015
Authors:
Mohammadreza Fallah Hamidabadi [Author], Tayebeh Movlarooy[Supervisor], Saeid Hessami Pilehrood[Supervisor]
Abstarct: In this research because of the uniqe and intresting properties of nanostructures, nanotubes and espesially silicon nanotubes pailled by transition mextals and thair applications, in nanoelectronic and spintronic industry, the physical of these structures is investigated. The calculations are done baxsed on density functional theory (DFT) approach using SIESTA code with the pseudo-potential approximation. The generalized gradient approximation for the exchange correlation function of the Prado, Burke, Arznerhof (PBE-GGA) is used. We have defined the Basic set to form of DZP (Doubl Zeta Polarize). At first the structural, electronic and stability properties of pristin armchairs silicon nanotubes (3,3), (4,4), (5,5), (6,6), (7,7), (8,8 ), (9,9), (11,11), (12,12), (13,13) and zigzag silicon nanotubes (3,0), (5,0), (6,0), (7,0) , (8,0), (9,0), (11,0), (12,0), (13,0), (14,0) (15,0) (16,0) are studied. Results revealed the Stability of both zigzag and armchair silicon nanotubes increases with increasing chirality. For the same chirality, the armchair nanotubes are slightly more stable than zigzag nanotubes. Studies on the band structure of pristin nanotubes showed that the armchair pristin nanotubes are mextallic while zigzag nanotubes with smaller diameters are mextalic whereas with larger diameters have a small band gap. In continue the (4,4) and (7,0) silicon nanotubes pailled by Separate atoms of transition mextals and (4,4) and (5,5) silicon nanotubes pailled by a chain of transition mextal atoms have been investigated. As a result, the stability of pailled structures by mextal atoms, have been increased. Also the stability of nanotubes increases by increasing the atomic number of transition mextals. Studies on magnetic properties of structures showed that pristin silicon nanotubes are non magnetic material. If the transition mextals in antiferromagnetic phase are encapsulated in silicon nanotubes, will be negligible changes in the amount of the magnetic moment. But pailled nanotubes by transition mextals in ferromagnetic phase show a significant increase in the total magnetic moment. Analysis of the band structure of these nanotubes also resulted the mextallic properties. The silicon nanotubes pailled by transition mextals are suggested for the spintronic and electronic applications. Finally (11,0) zigzag carbon nanotube in pristin state and in pailled state by transition mextals studied then the results were compared to silicon nanotubes.
Keywords:
#SIESTA code #Transition mextals #Density Functional Theory (DFT) #Nano-electronic #Spintronics #Silicon Nanotubes #Total Magnetic Moment Link
Keeping place: Central Library of Shahrood University
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