ORIGINAL PAPER A Computational Study on the Purinethol Drug Adsorption on the AlN Nanocone and Nanocluster S. A. Javarsineh 1 • E. Vessally 1 • A. Bekhradnia 2 • A. Hosseinian 3 • S. Ahmadi 1 Received: 30 November 2017 Ó Springer Science+Business Media, LLC, part of Springer Nature 2018 Abstract Using density functional theory calculations, the adsorption behavior and electronic sensitivity of an Al 12 N 12 nanocluster, and an AlN nanocone were investigated toward purinethol (PE) drug. The drug tends to adsorbs on the AlN nanocluster and nanocone via its N atom with adsorption energies about - 38.2 and - 23.4 kcal/mol, respectively. The AlN nanocluster suffers from a long recovery time of about 3.1 9 10 11 s at 298 K, and cannot be used as a sensor for PE drug. But the electrical conductivity of the AlN nanocone is largely increased by the PE drug adsorption which makes it sensitive to the drug. Also, AlN nanocone benefits from a short recovery time of about 20.8 s at room temperature. Thus, it was concluded that the AlN nanocone may be a promising candidate for detection of PE drug. We also show that by increasing the percentage of Hartree–Fock exchange in the functional, the adsorption energy is increased and the sensitivity is decreased. Keywords AlN nanocones Á Adsorption Á Electronic properties Á DFT Introduction Purinethol (PE) is a kind of chemotherapy anticancer drug with immunosuppressant properties, and it is also applied to treat leukaemia [1]. Women receiving PE drug during the first trimester of pregnancy have an increased occur- rence of abortion [2]. Moreover, as a cytotoxic anti-tumor drug, it always suffers from serious side effects which restrict its application [3]. Therefore, it is of great signifi- cance to find a simple and powerful sensor for PE drug. To date, several methods have been applied to sense the PE drug including electrochemical approaches, capillary electrophoresis, high performance liquid chromatography, spectrophotometry and fluorescence [4–6]. In addition to these expensive and complicated methods, a new class of sensors have been introduced based on the nanostructures because of their high surface/volume ratio which is greater than that of the conventional micro detectors [7–12]. Nanotubes, nanosheets, and nanoclusters are prevalent materials which have been broadly considered as chemical sensors [13–22]. Recently, an extensive attention have been dedicated to the inorganic nanostructures including nanocones, nanosheets, nanochains, nanotubes, and nanoclusters because of their exceptional thermal and chemical stabili- ties, unusual mechanical and electronic properties [23–33]. The AlN nanostructures have attracted the attention of gas sensor, electronic and optic researchers [34–40]. Some (XY) n nanoclusters (X = B, Al, …and Y = N, P, …) have been formerly investigated, indicating that fullerene-like nanocluster X 12 Y 12 is the most stable structure [41, 42]. Wu et al. [43] have explored the structure and energy of (AlN)n nanoclusters (n = 2–41), displaying that the Al 12 N 12 is thermodynamically the most stable nanocluster in this family. Wang et al. [44] predicted that the Al 12 N 12 nanocluster may be an ideal material for hydrogen storage under ambient conditions. It has been shown that the & E. Vessally vessally@yahoo.com; vessallyesmail@gmail.com & A. Bekhradnia abekhradnia@mazums.ac.ir 1 Department of Chemistry, Payame Noor University, Tehran, Iran 2 Pharmaceutical Sciences Research Center, Department of Medicinal Chemistry, Mazandaran University of Medical Sciences, Sari, Iran 3 Department of Engineering Science, College of Engineering, University of Tehran, P.O. Box 11365-4563, Tehran, Iran 123 Journal of Cluster Science https://doi.org/10.1007/s10876-018-1381-7