A DFT study on doping assisted changing of B-80 electronic structure: Promising candidates for NH3 sensor

作者：Bahrami Aidin; Yourdkhani Sirous; Esrafili Mehdi D; Hadipour Nasser L^*

来源：Sensors and Actuators B: Chemical , 2014, 191: 457-463.

DOI：10.1016/j.snb.2013.09.074

• B-80 buckyball
• Doping
• Adsorption
• NH3
• DFT
• AIM

Density functional theory calculations at the B3LYP with 6-31G(d), 6-311 + +G(d,p), and LANL2DZ basis sets were carried out to investigate the adsorption of NH3 on the series of B79X structures with X = {B, Al, Ga, N, F}. In order to go further and gain insight into the binding features of doped 1380 complexes with NH3, the structural and electronic parameters as well as the Atoms in Molecules (AIM) properties were examined. The parameters and the obtained results by AIM were regarded as powerful tools to reveal some unknown aspects of electronic structures of the boron buckyballs upon the adsorption when they were exposed to doping. According to our results, the interaction of NH3 with the external wall of pristine and doped 1380 leads to the remarkable differences in their structures and conductivities. The results show that B79X with X = {B, Al, Gal kept their original structure greatly while the structure of B79X with nonmetal dopants, particularly fluorine, were changed dramatically. For instance, when F was substituted as a dopant on cap site, the F atom was projected inside the buckyball. It is clarified that B79Al, B79Ga and B79F complexes gain noticeable response to NH3 by locating the dopants in the cap site. Therefore, it is concluded that they can potentially regard as NH3 sensors. In addition, AIM based analyses indicated a partial covalent nature for all the complexes except NH3-B-80 and frame-NH3-B79F. Moreover, it was found that the covalent nature of the N X bonds is decreased by increasing of metallic characteristic of X atom.

• 出版日期2014-2