TY - JOUR
T1 - A DFT study on stability and electronic structure of AlN nanotubes
AU - Muz, İskender
AU - Kurban, Hasan
AU - Kurban, Mustafa
N1 - Publisher Copyright:
© 2021 Elsevier Ltd
PY - 2021/3
Y1 - 2021/3
N2 - Structural, energetic, electronic, reactivity and stability properties of armchair (3,3), (4,4), (5,5), (6,6), (7,7), (8,8), (9,9) and (10,10) aluminum nitride nanotubes (AlNNTs) with different diameter have been probed using density functional theory (DFT) in terms of Moreover, the chemical reactivity characteristics of AlNNTs have performed via some of the quantum molecular descriptors. Our results also indicate that the increasing diameter of AlNNTs gives rise to notable changes in the electronic structure of the AlNNTs. Moreover, results for UV/vis spectra of AlNNTs indicate that the maximum wavelength absorption lie in the range 188−194 nm. The number Al-N bonds and segregation phenomena of Al and N atoms in the AlNNTs have been investigated to better understand the stability of AlNNTs. Besides, the energy gap and chemical hardness enhance with increase diameter of AlNNTs, thus resulting in a rise in the stability, while the AlNNTs with smaller can be considered as a candidate for the adsorption of gas molecules and drugs for nano-electronic applications.
AB - Structural, energetic, electronic, reactivity and stability properties of armchair (3,3), (4,4), (5,5), (6,6), (7,7), (8,8), (9,9) and (10,10) aluminum nitride nanotubes (AlNNTs) with different diameter have been probed using density functional theory (DFT) in terms of Moreover, the chemical reactivity characteristics of AlNNTs have performed via some of the quantum molecular descriptors. Our results also indicate that the increasing diameter of AlNNTs gives rise to notable changes in the electronic structure of the AlNNTs. Moreover, results for UV/vis spectra of AlNNTs indicate that the maximum wavelength absorption lie in the range 188−194 nm. The number Al-N bonds and segregation phenomena of Al and N atoms in the AlNNTs have been investigated to better understand the stability of AlNNTs. Besides, the energy gap and chemical hardness enhance with increase diameter of AlNNTs, thus resulting in a rise in the stability, while the AlNNTs with smaller can be considered as a candidate for the adsorption of gas molecules and drugs for nano-electronic applications.
KW - Aluminum nitride
KW - DFT
KW - Energy gap
KW - Nanotube
KW - Segregation phenomena
UR - http://www.scopus.com/inward/record.url?scp=85100656875&partnerID=8YFLogxK
U2 - 10.1016/j.mtcomm.2021.102118
DO - 10.1016/j.mtcomm.2021.102118
M3 - Article
AN - SCOPUS:85100656875
SN - 2352-4928
VL - 26
JO - Materials Today Communications
JF - Materials Today Communications
M1 - 102118
ER -