Pseudopotential Density-Functional Calculations for Structures of Small Carbon Clusters CN (N = 2 ~ 8)**The project supported by National Natural Science Foundation of China under Grant No. 10274055 and the Research Fund for the Doctoral Program of High Education of China under Grant No. 20020610001

Abstract

We introduce a first-principles density-functional theory, i.e. the finite-difference pseudopotential density-functional theory in real space and the Langevin molecular dynamics annealing technique, to the descriptions of structures and some properties of small carbon clusters CN (N = 2 ~ 8). It is shown that the odd-numbered clusters have linear structures and most of the even-numbered clusters prefer cyclic structures.