Vibrational spectroscopic and structural investigations on fullerene: A DFT approach

The molecular structure of fullerene (C60) molecule was optimized by the DFT/B3LYP method with 6-31G and 6-31G(d,p) basis sets using Gaussian 09 program. The vibrational frequencies were calculated for the optimized molecular structure of the molecule. The calculated vibrational frequencies confirm...

Full description

Saved in:
Bibliographic Details
Main Authors: Christy, P. Anto, Premkumar, S., Asath, R. Mohamed, Mathavan, T., Benial, A. Milton Franklin
Format: Conference Proceeding
Language:English
Subjects:
AFFINITY
Buckminsterfullerene
CHARGE DISTRIBUTION
COMPUTERIZED SIMULATION
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
CRYSTAL STRUCTURE
DELIVERY
DENSITY FUNCTIONAL METHOD
Density functional theory
Drug delivery systems
Electron affinity
Energy gap
FULLERENES
Functional groups
HARDNESS
IONIZATION POTENTIAL
Ionization potentials
Mathematical analysis
Molecular orbitals
MOLECULAR STRUCTURE
MOLECULES
Potential energy
REACTIVITY
Softness
SURFACES
VIBRATIONAL STATES
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The molecular structure of fullerene (C60) molecule was optimized by the DFT/B3LYP method with 6-31G and 6-31G(d,p) basis sets using Gaussian 09 program. The vibrational frequencies were calculated for the optimized molecular structure of the molecule. The calculated vibrational frequencies confirm that the molecular structure of the molecule was located at the minimum energy potential energy surface. The calculated vibrational frequencies were assigned on the basis of functional group analysis and also confirmed using the GaussView 05 software. The frontier molecular orbitals analysis was carried out. The FMOs related molecular properties were predicted. The higher ionization potential, higher electron affinity, higher softness, lower band gap energy and lower hardness values were obtained, which confirm that the fullerene molecule has a higher molecular reactivity. The Mulliken atomic charge distribution of the molecule was also calculated. Hence, these results play an important role due to its potential applications as drug delivery devices.
ISSN:0094-243X
1551-7616
DOI:10.1063/1.4946500