Exploring Structural Properties of Small Carbon Clusters Cn (n=1, 2, 3) using Molecular Mechanics and Energy Minimization

Geometry optimization is one of the most widely used methods to study in carbon cluster Cn to understand its structural properties. The total energy for each of the structures was calculated using Octopus software with conjugate gradient Broyden-Fletcher-Goldfarb-Shanno (CG-BFGS). Our calculation and other studies indicate that the linear forms are the most stable structures. However, the C-3 isomers have equal probability to form, as the differences in our calculation of total energy are statistically insignificant. Despite there are two cohort of total energy, the calculations are acceptable due to the energy ratio between C-3 to C-2 and C-2 to C-1 are comparable to others work. Meanwhile, the bond properties of the C-2 and C-3 bonds also gives significant difference between our work and previous study.