二维硼氮在过渡金属表面成核过程的第一性原理研究

二维硼氮成功地应用于构筑石墨烯纳米器件，然而其生长机制仍未受到充分的探究.本文使用基于密度泛函理论的计算方法，发现与镍（111）面相比，铜（111）表面更适用于作为二维硼氮生长的衬底.并且，随着硼氮原子的对数增加，其结构由一维的链状向二维的环状演变的过程.计算结果显示，这一结构相变发生在硼氮原子对数为5对时，二维环状结构随着硼氮原子对数的增加而趋于稳定.这一发现将有助于实验上更好地控制二维硼氮的生长过程.

Nucleation of Boron-Nitrogen on Transition Metal Surface: A First-Principles Investigation

Boron nitrogen (BN) monolayer has attracted considerable attention because of their successful incorporation with graphene based nanodevices. However, many important aspects of the growth mechanisms are still not well explored. Using density functional theory (DFT) calculations, we found that Cu(111) surface is more suitable to be used as a substrate to grow BN monolayer compared with Ni(111) surface. Moreover, we explored that one-dimensional (1D) BN chain configuration is dominant to the two-dimensional (2D) BN ring formation from one pair to five BN pairs deposited on Cu(111) surface. Energetically stable structure transformation of BN monolayer from 1D BN chain to 2D BN ring occurs when the number of pairs is n>5. It is suggested that, as the number of BN pairs increases the energetically stable structures achieve.