Electronic Structure of One-Dimensional Boron Chains with Density Functional Theory Method

One-dimensional chain structures of B_n(n=6-16) are calculated by employing with 6-311G* basis set. The present calculations show that all the chain structures of interest have local minima with large binding energy per atom and short bond length. It is also found that many previous reported structures of B₆ and B₇ cluster are saddle points and the one-dimensional chain structures are the corresponding ground-state structures of B₆ and B₇ clusters.