Gao Faming, Qin Xiujuan, Wang Liqin, He Yunhua, Sun Guifang, Hou Li, Wang Wenyin
Department of Chemical Engineering, Yanshan University, Qinhuangdao 066004, China.
J Phys Chem B. 2005 Aug 11;109(31):14892-5. doi: 10.1021/jp052547b.
Boron solids exhibit a fascinating geometric and electronic structure. The properties of alpha-rhombohedral boron can be significantly changed by the addition of other atomic constituents. It is found that Pauling's bond valence principle plays an important role in designing boron-rich semiconductors. We have designed the novel boron-rich phases B12N2X (X = Zn, Cd, Be) with the boron carbide type structure by combining Pauling's bond valence principle with first-principles techniques. Their energy gaps, bulk moduli, microhardnesses, and total energies have been calculated. The results show that they are new superhard materials and potential semiconductors. It has been elucidated why B12N2 is metallic but B12N2Be is a semiconductor. This should open up new potential areas for predicting novel boron-rich compounds for industrial applications.
硼固体呈现出迷人的几何和电子结构。通过添加其他原子成分，α-菱形硼的性质会发生显著变化。研究发现，鲍林键价原理在设计富硼半导体中起着重要作用。我们通过将鲍林键价原理与第一性原理技术相结合，设计出了具有碳化硼型结构的新型富硼相B12N2X（X = Zn、Cd、Be）。计算了它们的能隙、体模量、显微硬度和总能量。结果表明，它们是新型超硬材料和潜在的半导体。已经阐明了为什么B12N2是金属性的而B12N2Be是半导体。这应该为预测用于工业应用的新型富硼化合物开辟新的潜在领域。
