Related Experiment Video
Updated: Aug 17, 2026

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Structural and vibrational properties of small carbon clusters
B K Agrawal1, S Agrawal, Sanjai Singh
1Physics Department, Allahabad University, Allahabad, 211002, India.
Abstract:
An ab-initio comprehensive study of the stability and structural and vibrational properties of small carbon clusters, CN for N = 1-10, has been made. We use a self-consistent pseudopotential method within density functional theory in the generalized gradient approximation considering spin polarization. The estimated values of binding energies for the various clusters are overestimated in the non-spin-polarized calculations. On the other hand, for the spin-polarized case, the computed binding energies are in very good agreement with the available experimental data. Also, the calculated vibrational frequencies for CN, N = 2-5, are in reasonable agreement with the available experimental values.
Related Concept Videos
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
According to Hooke's law, the vibrational frequency is directly proportional to the...
Carbon Skeletons
Radicals: Electronic Structure and Geometry
Accordingly, the structure of a trivalent radical lies between the geometries of carbocations and carbanions. An sp2-hybridized carbocation is trigonal planar, while an sp3-hybridized carbanion is trigonal pyramidal. Here, the difference in geometry is...
Molecular Shapes
IR Spectroscopy: Molecular Vibration Overview
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
Aromatic Hydrocarbon Cations: Structural Overview
Removing one hydrogen from the intervening CH2 group with both...

