Prediction of a family of cage-shaped boric acid clusters.
Equilibrium geometries, energies, and vibrational frequencies of cage-shaped boric acid clusters including the onion-like structure have been calculated at the HF/6-31G and B3LYP/6-31G(d) levels of theory. A family of cage-shaped boric acid clusters becomes evident according to our calculations. Each member of the family is formed by strong O-H...O hydrogen bonds. Higher cage-shaped boric acid clusters are more stable. The calculated stabilization energies for the cage-shaped boric acid clusters appear to steadily increase with the number of boric acid molecules (n) and are nearly linear in n. Similarities between cage-shaped boric acid clusters and fullerenes are also discussed.
Wang
Weizhou
W
Department of Chemistry, Huazhong University of Science and Technology, Wuhan 430074, China. wzwang@vip.163.com
Zhang
Yu
Y
Huang
Kaixun
K