稳定氢化BN片（BHNH）的电子和结构分析：基于第一性原理的方法
Electronic and Structural Analysis of a Stable Hydrogenated BN sheet (BHNH): A First Principles Based Approach
摘要：
从第一性原理密度泛函计算，我们研究了一个稳定的氢化BN片的结构和电子性质，具有公式单元BHNH。在优化的BHNH结构中，H原子稳定在B和N位上，以特定的周期性方式在BN平面的两侧交替，产生不同的BHNH构象，即椅子，船和双。椅型和船型构象类似于石墨烷（CH）的结构。我们提出了一个新的构象，所谓的'双'构象，原来是最稳定的，虽然轻微相对于船构象。所有这些BHNH构象都是绝缘体，带隙在~ 3.0 eV至4.5 eV之间变化。
英文摘要：
From first-principles density functional calculations, we study the structural and electronic properties of a stable hydrogenated BN sheet, having formula unit BHNH. In the optimized BHNH structure, the H atoms stabilize on the B and N sites, alternating themselves on both sides of the BN-plane in specific periodic manner, giving rise to different BHNH conformers, viz. chair, boat and stirrup. The chair and boat conformers resemble in structure to those of graphane (CH). We propose a new conformer, called 'stirrup' conformer, that turns out to be the most stable, albeit marginally with respect to the boat conformer. All these BHNH conformers are insulator, with band gap varying between ~ 3.0 eV to 4.5 eV.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
