مشخصات پژوهش

عنوان	The adsorption behaviors of phenol on the surfaces of pristine and M-encapsulated B38 borofullerene
نوع پژوهش	مقاله ارائه شده
کلیدواژه‌ها	Adsorption, Borofullerene, Density functional theory, Dissociation, Encapsulation.
چکیده	Density functional theory (DFT) calculations using PBE functional have been carried out to investigate the adsorption behaviors of phenol on the surfaces of pristine and M-encapsulated (M= Co and Ni) B38 borofullerene. According to the obtained results, phenol molecule can be adsorbed on pristine B38 with the adsorption energy -48.96 kJ mol-1. On the other hand, encapsulation of Co and Ni considerably increases the absolute adsorption energy values. Further investigations show that dissociation of hydrogen atom bonded to oxygen atom in OH group of phenol molecule can be the main reason of significant adsorption energy in encapsulated cages.
پژوهشگران	معصومه کیهانیان (نفر اول)، داود فرمان زاده (نفر دوم)