ORIGINAL RESEARCH A theoretical study of CO adsorption on aluminum nitride nanotubes Javad Beheshtian • Zargham Bagheri • Mohammad Kamfiroozi • Ali Ahmadi Received: 26 July 2011 / Accepted: 14 November 2011 / Published online: 24 November 2011 Ó Springer Science+Business Media, LLC 2011 Abstract Adsorption of toxic CO molecule on single- walled aluminum nitride nanotubes (AlNNTs) was inves- tigated using density functional theory calculations. A detailed analysis of the energetic, geometry, and elec- tronic structure of various CO adsorptions on the tube exterior surface was performed. In contrast to carbon and BN nanotubes, our results indicated that AlNNTs can strongly interact with CO molecules. The adsorption energy of the most stable configuration was calculated to be about -0.25 eV. The Morokuma–Kitaura decomposi- tion for molecular interaction energies was used to investi- gate the nature of C–Al bond in the most stable CO–AlNNT complex, demonstrating that electrostatic forces and polar- ization term are basic factors of attractive interaction between CO and AlNNT. They provide 37.9 and 40.4% of attractive interaction and charge transfer energies make a little contribution to the adsorption energy of CO. Keywords Carbon monoxide  Aluminum nitride nanotubes  Density functional theory  Adsorption  B3LYP Introduction Discovery of carbon nanotubes (CNTs) has sparked intense research activity within the past decade [1]. These novel materials have a wide range of potential applications ranging from the fields of nanoelectronics to nanoscale biotechnology. However, since the electronic properties of CNTs are mainly dependent on the tabular chirality and diameter [2–4], sepa- ration of nanotubes with the desired electronic properties from other kinds is a formable task. In recent years, much research interest has been focused on the synthesis of other kinds of quasi-one-dimensional nanotubes isoelectronic to CNTs. As a result, boron nitride nanotubes (BNNTs) and SiC nanotubes have been successfully synthesized [5–10] after theoretical predictions of their existence. Zhang [11] predicted that AlNNTs are energetically favorable and arrange in a hexagonal network adopting an sp 2 hybridization for both N and Al atoms. Tondare et al. [12] successfully synthesized the AlNNTs with diameter ranging from 30 to 80 nm. Recently, the other articles have been reported on the synthesis of AlNNTs through different methods [13–16]. The electronic properties of AlNNTs are different from that of CNTs. As mentioned above, CNTs can be either metallic or semiconducting, depending on their chirality and the radius [17], whereas AlNNTs, are semi- conductors with wider energy band gaps weakly depending on the diameter, chirality, and the number of the walls [18]. Gas adsorption on CNTs and nanotube bundles is a great issue for both essential research and application of nano- tubes [19–24]. The adsorptive characteristics of nanotubes J. Beheshtian Department of Chemistry, Shahid Rajaee Teacher Training University, 16875-163, Tehran, Iran Z. Bagheri Physics Group, Science Department, Islamic Azad University, Islamshahr Branch, Islamshahr, 33135-369, Tehran, Iran M. Kamfiroozi Department of Chemistry, Islamic Azad University, Shiraz Branch, Shiraz, Iran A. Ahmadi (&) Young Researchers Club, Islamic Azad University, Islamshahr Branch, Tehran, Iran e-mail: ahmadi.iau@gmail.com 123 Struct Chem (2012) 23:653–657 DOI 10.1007/s11224-011-9911-z