Hadi Kzar Mazin, Al-Dolaimy F, Mujasam Batoo Khalid, Hussain Sajjad, Sabah Ghnim Zahraa, Hanoon Haroon Noor, Hussien Alawadi Ahmed, Alsalamy Ali, Soleymanabadi Hamed
College of Physical Education and Sport Sciences, Al-Mustaqbal University, Hillah, Babil, Iraq.
Al-Zahraa University for Women, Karbala, Iraq.
J Biomol Struct Dyn. 2024;42(24):13345-13353. doi: 10.1080/07391102.2023.2275180. Epub 2023 Nov 1.
We analyzed the mercaptopurine adsorption on AlN nanostructures consisting of zero-dimensional nanoclusters, one-dimensional nanotubes, and two-dimensional nanosheets using calculations based on density functional theory (DFT). The adsorption energy, energy band gap, fluctuations in the energy band gap, charge transfers, and types of interactions that take place after mercaptopurine is adsorbed on the AlN nanostructures have all been calculated using DFT. The results show MP adsorption energies on AlN nanoparticles are -4.22, -5.95, and -8.70 eV. In this situation, MP molecules have been drawn to the surface due to the higher adsorption energies available on the AlN nanosheet (a process known as chemisorption). The Atoms in Molecules inquiry was conducted to learn more about and better comprehend the binding properties of the investigated AlN nanostructures utilizing mercaptopurine. Our findings indicate the mercaptopurine/AlN nanosheet bonding's electrostatic properties. Additionally, the electrical conductivity of the AlN nanostructures increases whenever mercaptopurine is adsorbed on them. This shows that the AlN nanoparticles might function as chemical sensors and offer an electrical signal in mercaptopurine. The following is the order of sensitivity: AlN nanosheet > AlN nanotube > AlN nanocluster. The outcomes indicate that the nanosheet has the most potential for mercaptopurine detection among the AlN nanostructures.Communicated by Ramaswamy H. Sarma.
我们使用基于密度泛函理论（DFT）的计算方法，分析了巯基嘌呤在由零维纳米团簇、一维纳米管和二维纳米片组成的氮化铝纳米结构上的吸附情况。利用DFT计算了巯基嘌呤吸附在氮化铝纳米结构上后的吸附能、能带隙、能带隙波动、电荷转移以及相互作用类型。结果表明，巯基嘌呤在氮化铝纳米颗粒上的吸附能分别为-4.22、-5.95和-8.70 eV。在这种情况下，由于氮化铝纳米片上具有更高的吸附能，巯基嘌呤分子被吸引到其表面（这一过程称为化学吸附）。进行了分子中的原子探究，以更深入了解并更好地理解利用巯基嘌呤的被研究氮化铝纳米结构的结合特性。我们的研究结果表明了巯基嘌呤/氮化铝纳米片键合的静电特性。此外，每当巯基嘌呤吸附在氮化铝纳米结构上时，其电导率就会增加。这表明氮化铝纳米颗粒可能用作化学传感器，并在巯基嘌呤存在时提供电信号。灵敏度顺序如下：氮化铝纳米片＞氮化铝纳米管＞氮化铝纳米团簇。结果表明，在氮化铝纳米结构中，纳米片在检测巯基嘌呤方面最具潜力。由拉马斯瓦米·H·萨尔马传达。
