A computational study on the interaction between O22_{2} and pristine and   Ge-doped aluminum phosphide nanotubes

Mahdi Rezaei SAMETI; Alireza KAZEMI

Article Details

A computational study on the interaction between O22_{2} and pristine and Ge-doped aluminum phosphide nanotubes

Authors:

Mahdi Rezaei SAMETI | Alireza KAZEMI

Publisher:

TUBITAK

Journal:

Turkish Journal of Physics 2015 Vol.39 Issue 2, pp.128-136

Document Type:

Article

Publication Date:

8/2015

Document Language:

Turkish

Document ID (Org No.):

2000759876

Frequency:

Bimonthly

eISSN:

1303-6122

pISSN:

1300-0101

Keywords:

Abstract:

 

In this research the interaction between oxygen molecules   and the outside and inside surfaces of pristine and Ge-doped (4,4) armchair   and (6,0) zigzag models of aluminum phosphide nanotubes (AlPNTs) was   systematically investigated using density function theory. Structural   parameters, adsorption energy, quantum parameters, HOMO/LUMO orbitals, and   nuclear quadrupole resonance (NQR) parameters were calculated for all models   of AlPNTs. The aim of this work was to investigate the effects of Ge doping   and O22_{2} adsorption on the electrical and structural parameters of (4,4)   armchair and (8,0) zigzag models of AlPNTs. The results revealed that   adsorption energies for all models were negative with exothermic chemical   bonding. By doping Ge in spite of the B52 site of (4,4) armchair and (6,0)   zigzag models the adsorption energy increased significantly from pristine   values and therefore Ge doping increased the reactivity of the nanotubes to   O22_{2} adsorption. The NQR results showed that in AlPNTs Al atoms at the   edges of nanotubes played a significant role in determining the electronic   behaviors of AlPNTs and the average values of CQQ_{Q} (2727^{27}Al) and   ηQηQ\eta_{Q} for the O22_{2} attached on (4,4) armchair and (6,0) zigzag   AlPNTs were higher than those of the pristine model. Analysis of the   electronic properties indicated that adsorption of O22_{2} reduced the   energy gap of AlPNTs. Quantum molecular results showed that the global   hardness (η)η)\eta )  of Ge-doped models was smaller than that of other models.

 

In this research the interaction between oxygen molecules   and the outside and inside surfaces of pristine and Ge-doped (4,4) armchair   and (6,0) zigzag models of aluminum phosphide nanotubes (AlPNTs) was   systematically investigated using density function theory. Structural   parameters, adsorption energy, quantum parameters, HOMO/LUMO orbitals, and   nuclear quadrupole resonance (NQR) parameters were calculated for all models   of AlPNTs. The aim of this work was to investigate the effects of Ge doping   and O22_{2} adsorption on the electrical and structural parameters of (4,4)   armchair and (8,0) zigzag models of AlPNTs. The results revealed that   adsorption energies for all models were negative with exothermic chemical   bonding. By doping Ge in spite of the B52 site of (4,4) armchair and (6,0)   zigzag models the adsorption energy increased significantly from pristine   values and therefore Ge doping increased the reactivity of the nanotubes to   O22_{2} adsorption. The NQR results showed that in AlPNTs Al atoms at the   edges of nanotubes played a significant role in determining the electronic   behaviors of AlPNTs and the average values of CQQ_{Q} (2727^{27}Al) and   ηQηQ\eta_{Q} for the O22_{2} attached on (4,4) armchair and (6,0) zigzag   AlPNTs were higher than those of the pristine model. Analysis of the   electronic properties indicated that adsorption of O22_{2} reduced the   energy gap of AlPNTs. Quantum molecular results showed that the global   hardness (η)η)\eta )  of Ge-doped models was smaller than that of other models.

Article Details

A computational study on the interaction between O22_{2} and pristine and Ge-doped aluminum phosphide nanotubes

Authors:

Mahdi Rezaei SAMETI | Alireza KAZEMI

Publisher:

TUBITAK

Journal:

Turkish Journal of Physics 2015 Vol.39 Issue 2, pp.128-136

Document Type:

Article

Publication Date:

8/2015

Document Language:

Turkish

Document ID (Org No.):

2000759876

Frequency:

Bimonthly

eISSN:

1303-6122

pISSN:

1300-0101

O22_{2} interaction

DFT

Ge-doped

HOMO/LUMO orbital

NQR

AlPNTs

Issues

Article Details

A computational study on the interaction between O22_{2} and pristine and Ge-doped aluminum phosphide nanotubes

Authors: Mahdi Rezaei SAMETI | Alireza KAZEMI

Publisher: TUBITAK

Journal: Turkish Journal of Physics 2015 Vol.39 Issue 2, pp.128-136

Document Type: Article

Publication Date: 8/2015

Document Language: Turkish

Document ID (Org No.): 2000759876

Frequency: Bimonthly

eISSN: 1303-6122

pISSN: 1300-0101

O22_{2} interaction

DFT

Ge-doped

HOMO/LUMO orbital

NQR

AlPNTs

Issues

Authors:

Mahdi Rezaei SAMETI | Alireza KAZEMI

Publisher:

TUBITAK

Journal:

Turkish Journal of Physics 2015 Vol.39 Issue 2, pp.128-136

Document Type:

Article

Publication Date:

8/2015

Document Language:

Turkish

Document ID (Org No.):

2000759876

Frequency:

Bimonthly

eISSN:

1303-6122

pISSN:

1300-0101