Ru-decorated gallium nitride nanotubes as chemical sensor for detection of purinethol drug: a density functional theory study

被引：9
作者：
Menazea, A. A. [1 ,2 ]
Awwad, Nasser S. [3 ]
Ibrahium, Hala A. [3 ,4 ]
Delerkheiroehin, P. [5 ]
Ali, H. Elhosiny [6 ]
机构：
[1] Phys Res Inst, Natl Res Ctr, Spect Dept, Giza 12622, Egypt
[2] Natl Res Ctr, Ctr Excellent Adv Sci, Laser Technol Unit, Giza 12622, Egypt
[3] King Khalid Univ, RCAMS, POB 9004, Abha 61413, Saudi Arabia
[4] Nucl Mat Author, Dept Semi Pilot Plant, POB 530, El Maadi, Egypt
[5] Zhejiang Univ, Dept Phys, Hangzhou 310027, Peoples R China
[6] King Khalid Univ, Phys Dept, Fac Sci, POB 9004, Abha 61413, Saudi Arabia
来源：
PHYSICA SCRIPTA | 2021年 / 96卷 / 12期
关键词：
density functional theory; electronic properties; sensor; GaN nanotube; purinethol; CARBON; DFT; ADSORPTION; PRISTINE; GA; ALN;
D O I：
10.1088/1402-4896/ac3f68
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
We employed density functional B3LYP to inspect the impact of Ru-decoration on a GaN nanotube (GaNNT) sensing performance in detection of purinethol (PT) drug. The interaction of the pristine GaNNT with the PT was found to be weak, and the sensing response is 4.3. Decorating an Ru atom into the GaNNT surface increases the adsorption energy (E-ad) of PT from -6.5 to -23.6 kcal/mol. The sensing response significantly rises to 93.6 by Ru-decoration. A short recovery time of 15.7 s is found for the PT desorption from the Ru-decorated GaNNT surface at 298 K. The water solvent reduces E-ad of PT to -20.1 kcal mol(-1). Thus, it suggests that Ru-decorated GaNNT may be a highly sensitive PT sensor with a short recovery time.
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页数：10
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