Adsorption of pyrrole on Al12N12, Al12P12, B12N12, and B12P12 fullerene-like nano-cages; a first principles study. (September 2016)

• Record Type: Journal Article
• Authors: Shokuhi Rad, Ali; Ayub, Khurshid
• Is Part Of: Vacuum. Volume 131(2016)
• Page Start: 135
• Page End: 141
• Publication Date: 2016-09
• Subjects: Pyrrole -- Al12N12 -- Al12P12 -- B12N12 -- B12P12 -- Nano-cages; Vacuum -- Periodicals; 621.55
• DOI: 10.1016/j.vacuum.2016.06.012
• Languages: English
• ISSNs: 0042-207X

Abstract

Abstract: Adsorption of pyrrole on the surfaces of four X12 Y12 semiconductors (Al12 N12, Al12 P12, B12 N12, and B12 P12 ) is studied through density functional theory (DFT) calculations at B3LYP/6-31G(d, p) level of theory. The highest interaction energy is calculated for the adsorption of pyrrole on the surface of Al12 N12 nano-cage. The adsorption energies of pyrrole on Al12 N12, Al12 P12, B12 N12, and B12 P12 are −64.6, −42.6, −12.0, −9.2 kJ mol −1, respectively. Pyrrole acts as an electron donor and adsorbs at the electrophilic site of nano-cage. Charge transfer to aluminum nano-cages is higher than to boron nano-cages. Changes in electronic properties such as band gap, Fermi level, and densities of states are also analyzed in order to better understand the sensing abilities of nano-cages for pyrrole molecule. Band gaps of aluminum nano-cages (Al12 N12 and Al12 P12 ) are unaffected by adsorption of pyrrole because of comparable effect on HOMOs and LUMOs. On the other hand, band gaps of boron nano-cages are significantly reduced on adsorption of pyrrole. Boron nano-cages are better sensor for pyrrole molecule despite their lower binding energies. Highlights: Pyrrole adsorption on Al12 N12, Al12 P12, B12 N12, and B12 P12 surfaces has been investigated. Change in band gap (Eg ) is more pronounced for boron nanocages than aluminum nanocages. The order of binding energies is Al12 N12 > Al12 P12 > B12 N12 > B12 P12 . All these nano-clusters are p-type semiconductors.