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

• Published in: Vacuum 2016-09, Vol.131, p.135-141
• Main Authors: Shokuhi Rad, Ali, Ayub, Khurshid
• Format: Article
• Language: English
• Subjects: Al12N12; Al12P12; B12N12; B12P12; Nano-cages; Pyrrole
• ISSN: 0042-207X; 1879-2715
• DOI: 10.1016/j.vacuum.2016.06.012

Adsorption of pyrrole on the surfaces of four X12Y12 semiconductors (Al12N12, Al12P12, B12N12, and B12P12) 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 Al12N12 nano-cage. The adsorption energies of pyrrole on Al12N12, Al12P12, B12N12, and B12P12 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 (Al12N12 and Al12P12) 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. •Pyrrole adsorption on Al12N12, Al12P12, B12N12, and B12P12 surfaces has been investigated.•Change in band gap (Eg) is more pronounced for boron nanocages than aluminum nanocages.•The order of binding energies is Al12N12 > Al12P12 > B12N12 > B12P12.•All these nano-clusters are p-type semiconductors.