title: Exploring the chemical bonding, infrared and UV-vis absorption spectra of OH radicals adsorption on the smallest fullerene.
abstract: In the present work, the density-functional theory calculations were performed on C20 hydroxylated fullerene. B3LYP functionals with 6-31G(d,p) basis set were utilized to gain insight into the bonding characters and intramolecular interactions of hydroxyl groups adsorbed on the cage. Interestingly, we observed that the C20 cage has the bonding patterns with spherical orbitals configuration [1S(2)1P(6)1D(10)1F(2)], and the adsorbed hydroxyl groups significantly affect the chemical bonding of the cage surface. Analysis of vertical electron affinities and vertical ionization potentials indicates that the polyhydroxylated derivative with eight hydroxyl groups is more stable than others. The intramolecular interaction of these derivatives considered here reveals that the more the hydroxyl groups in derivatives, the stronger the interaction in stabilizing structures. On the basis of theoretical studies, the hydroxyl groups largely enhance the infrared intensities, especially for the polyhydroxylated derivatives.
authors.affiliation: The Key Laboratory for Surface Engineering and Remanufacturing in Shaanxi Province, School of Chemistry and Chemical Engineering, Xi'an University, Xi'an 710065, Shaanxi Province, PR China. Electronic address: xjli@xawl.edu.cn.
authors.forename: Xiaojun
authors.initials: X
authors.lastname: Li
authors.affiliation: The Key Laboratory for Surface Engineering and Remanufacturing in Shaanxi Province, School of Chemistry and Chemical Engineering, Xi'an University, Xi'an 710065, Shaanxi Province, PR China. Electronic address: hjren@xawl.edu.cn.
authors.forename: Hongjiang
authors.initials: H
authors.lastname: Ren
authors.affiliation: The Key Laboratory for Surface Engineering and Remanufacturing in Shaanxi Province, School of Chemistry and Chemical Engineering, Xi'an University, Xi'an 710065, Shaanxi Province, PR China. Electronic address: yangxhcc@xawl.edu.cn.
authors.forename: Xiaohui
authors.initials: X
authors.lastname: Yang
authors.affiliation: The Key Laboratory for Surface Engineering and Remanufacturing in Shaanxi Province, School of Chemistry and Chemical Engineering, Xi'an University, Xi'an 710065, Shaanxi Province, PR China.
authors.forename: Jing
authors.initials: J
authors.lastname: Song
mesh_terms: D065638:Absorption, Radiation; D000327:Adsorption; D037741:Fullerenes / Q000737:chemistry*; D017665:Hydroxyl Radical / Q000737:chemistry*; D008968:Molecular Conformation; D017711:Nonlinear Dynamics; D055620:Optical Phenomena; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013816:Thermodynamics; D014732:Vibration
chemical_list: D037741:Fullerenes; D017665:Hydroxyl Radical
keywords: Chemical bonding; Intramolecular interaction; Nonlinear optical property (NLO); Polyhydroxylated fullerene; UV–vis absorption