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An effective method to investigate the stabilities of a series of new closo-BnHn2? (n = 12, 14, 16, 18, 20, 22, 24, 30) was put forward with the aid of G96PW91/SHC calculations. Stabilities are related to the relative stabilized energies (RSE) and the 2e3c bound geometries of closo-BnHn2–. The structures in which a boron atom connects to four atoms up to seven are stable and appear in many borides because of the lower relative stabilized energy. In geometries, both triangular and quadrangular faces are in favor of forming the structures of closo-BnHn2?. The energies of optimized geometries support the existence of these new compounds. By employing both RSE and ΔE per boron atom in cage, the stabilities were studied to predict the probabilities of unknown clusters in existence. The electron–deficient clusters can be understood that the positive holes should be disperse to every triangular face and lead to share the holes, wherever there are not enough electrons to occupy them. The negative charges which anions carry distribute to 2e3c bonds to increase the stabilities.
An effective method to investigate the stabilities of a series of new closo-BnHn2? (N = 12, 14, 16, 18, 20, 22, 24, 30) was put forward with the aid of G96PW91 / SHC calculations. to the relative stabilized energies (RSE) and the 2e3c bound geometries of closo-BnHn2-. The structures in which a boron atom connects to four atoms up to seven are stable and appear in many borides because of the lower relative stabilized energy. Both blowing and quadrangular faces are in favor of forming the structures of closo-BnHn2®. The energies of optimized geometries support the existence of these new compounds. By employing both RSE and ΔE per boron atom in cage, the stabilities were studied to predict the probabilities of unknown clusters in existence. The electron-deficient clusters can be understood that the positive holes should be disperse to every triangular face and lead to share the holes, wherever there are not enough electrons to occupy them. negative charges which anions carry distribute to 2e3c bonds to increase the stabilities.