ORIGINAL PAPER Nitrous oxide adsorption on pristine and Si-doped AlN nanotubes Javad Beheshtian & Mohammad T. Baei & Ali Ahmadi Peyghan & Zargham Bagheri Received: 23 August 2012 / Accepted: 7 October 2012 / Published online: 25 October 2012 # Springer-Verlag Berlin Heidelberg 2012 Abstract Using density functional theory, we studied the adsorption of an N 2 O molecule onto pristine and Si-doped AlN nanotubes in terms of energetic, geometric, and electron- ic properties. The N 2 O is weakly adsorbed onto the pristine tube, releasing energies in the range of -1.1 to -5.7 kcal mol -1 . The electronic properties of the pristine tube are not influ- enced by the adsorption process. The N 2 O molecule is pre- dicted to strongly interact with the Si-doped tube in such a way that its oxygen atom diffuses into the tube wall, releasing an N 2 molecule. The energy of this reaction is calculated to be about -103.6 kcal mol -1 , and the electronic properties of the Si-doped tube are slightly altered. Keywords Doping . Nanostructures . DFT . Computational study . Nanotube Introduction Until recently, nitrous oxide (N 2 O) was regarded as a relative- ly harmless substance. Although N 2 O does not belong to the category of pollutants known as NO x , it has recently been found to contribute to the destruction of the ozone layer in the stratosphere, and is now a recognized greenhouse gas [1, 2]. N 2 O is emitted from natural sources and through human activities, such as the production of adipic acid and nylon. N 2 O is thermodynamically unstable, but the homogeneous thermal decomposition reaction does not occur until 625 °C. The decomposition reaction of N 2 O over various catalysts, and in particular over inorganic surfaces, has been studied quite intensively because of the environmental problems connected with the release of this molecule into the atmo- sphere during industrial processes such as the production of fertilizers and polymer fibers, or from car exhausts [3, 4]. Carbon nanotubes (CNTs) were identified for the first time by Iijima in 1991 as by-products of arc discharge experiments [5]. They are light and flexible, have a high elastic modulus, and show electronic properties that are dependent on their diameters and chiralities [6]. These un- usual features mean that CNTs are candidates for various applications in nanoengineering [7–9], and they led to the discovery of new physical properties associated with quasi- one-dimensional structures. For instance, tubular structures of group III–V compounds have been theoretically predicted [10] and experimentally synthesized [11], with promising applications being envisioned in many different areas. Zhang et al. predicted that AlN nanotubes (AlNNTs) are energetically favorable and that they take the form of a hexagonal network with sp 2 hybridization for both N and Al atoms [12]. Tondare et al. successfully synthesized J. Beheshtian Department of Chemistry, Shahid Rajaee Teacher Training University, P.O. Box: 16875–163, Tehran, Iran M. T. Baei Department of Chemistry, Azadshahr Branch, Islamic Azad University, Azadshahr, Golestan, Iran A. A. Peyghan (*) Young Researchers Club, Islamic Azad University, Islamshahr Branch, Tehran, Iran e-mail: ahmadi.iau@gmail.com Z. Bagheri Physics Group, Science Department, Islamic Azad University, Islamshahr Branch, Islamshahr, P.O. Box: 33135–369, Tehran, Iran J Mol Model (2013) 19:943–949 DOI 10.1007/s00894-012-1634-6