Electronic properties of functionalized (5,5) beryllium oxide nanotubes

• Published in: Journal of molecular graphics & modelling 2013-05, Vol.42, p.115-119
• Main Authors: Chigo Anota, Ernesto, Cocoletzi, Gregorio Hernández
• Format: Article
• Language: English
• Subjects: Beryllium - chemistry; Beryllium oxide nanotubes; Computer Simulation; DFT theory; Hydroxyl; Hydroxyl Radical; Metal Nanoparticles - chemistry; Models, Chemical; Models, Molecular; Nanotechnology - methods; Nanotubes - chemistry; Point defects; Semiconductors; Surface Properties; Work function
• ISSN: 1093-3263; 1873-4243
• DOI: 10.1016/j.jmgm.2013.03.007

•Introducing the interaction between BeO nanotubes with OH using DFT.•Chemisorption maintains the semiconductor character of the nanotube.•(5,5) BeO nanotubes changes its polarity to interaction with OH.•The work function suggests this to be a good candidate for the device fabrication. Using the density functional theory (DFT) we study the structural and electronic properties of functionalized (5,5) chirality single wall beryllium oxide nanotubes (SW-BeONTs), i.e. armchair nanotubes. The nanotube surface and ends are functionalized by the hydroxyl (OH) functional group. Our calculations consider the Hamprecht–Cohen–Tozer–Handy functional in the generalized gradient approximation (HCTH-GGA) to deal with the exchange–correlation energies, and the base function with double polarization (DNP). The geometry optimization of both defects free and with point defects nanotubes is done applying the criterion of minimum energy. Six configurations are considered: The OH oriented toward the Be (on the surface and at the end), toward the O (on the surface and at the end) and placed at the nanotube ends. Simulation results show that the nanotube functionalization takes place at the nanotube ends with the BeO bond displaying hydrogen-like bridge bonds. Moreover the nanotube semiconductor behavior remains unchanged. The polarity is high (it shows a transition from covalent to ionic) favoring solvatation. On the other hand, the work function low value suggests this to be a good candidate for the device fabrication. When the nanotube contains surface point defects the work function is reduced which provides excellent possibilities for the use of this material in the electronic industry.