Structural and vibrational properties of small carbon clusters.
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.
Agrawal
B K
BK
Physics Department, Allahabad University, Allahabad, 211002, India.
Agrawal
S
S
Singh
Sanjai
S
D001665:Binding Sites; D002244:Carbon / Q000032:analysis / Q000737:chemistry*; D003198:Computer Simulation; D003460:Crystallization / Q000379:methods*; D046911:Macromolecular Substances / Q000032:analysis / Q000737:chemistry; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D036103:Nanotechnology / Q000379:methods*; D010316:Particle Size; D014732:Vibration
D046911:Macromolecular Substances; D002244:Carbon