MOLECULAR STRUCTURE, ELECTRONIC INVESTIGATION AND VIBRATIONAL SPECTROSCOPY ON DOPED FULLERENE C19X (X = Si, Ge)-GLYCINE
L. Sugia S. Dheivamalara* a, a* Department of physics, Government Arts College for women (Autonomous), Pudukkottai Abstract
In this paper, we explore the ability of the C19X (X = Si, Ge) fullerene to interact with amino acids were calculated by using B3LYP with 6-31G basis sets. The geometrical structures, relative stabilities, dielectric constant of the C19X (X = Si, Ge) with glycine were studied systematically and compared with those of the fullerene C20 cage were using the hybrid DFT level. It is an interesting placement of the metal ion greatly enhances the stability of the fullerene with Glycine. A DFT calculation…show more content… The optimized molecular structure with the numbering of atoms of the title compound is shown in Fig. 1. The optimized structural parameters were also calculated by B3LYP and have depicted in Table 1. The structures relating to the structure of doped fullerene with amino acids were carried out using DFT at the B3LYP/6-31G level, as implemented in the Gaussian 09 program [24]. Molecular structure, electronic property and harmonic vibrational frequency were performed using the hybrid B3LYP functional [25, 26] method. The optimizations of structure were done with the use of the ground state method. According to table 1, the C-C bond distance is around 1.4292Å. As a consequence of the doped fullerene interacting with amino acid the computed bond distance increases to around 1.9932 Å. Thereby, an average increase of 0.5643 Å in C20 bond lengths was attributed to the…show more content… The dissociation energies (∆E) value of the fullerene amino acid complex without the metal is less compared with the metal atom associated with fullerene amino acid. The maximum amount of electronic charge index ∆Nmax, described the charge capacity of the molecule. The doped fullerene C19X (X = Si, Ge) interacting with amino acids are the positive value of ∆Nmax index (eV) for a system indicates that acts as an electron acceptor. The energies of molecular orbital (εHOMO, εLUMO), energy band gap (εLUMO - εHOMO), electro negativity (χ), chemical potential (µ), global hardness (η), global softness (S), and global electrophilicity index (ω) [27-30] of fullerene doped metals C19Si, Ge interacting with aliphatic groups have been listed in Table 2. Our present investigation of the title compounds such as C20, doped fullerene and doped fullerene interacting with amino acids. The obtained value of ∆Nmax shows higher value for C19 Si Glycine compared to other