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

作     者：Dildar Ahmed Erjun Kan 

作者机构：Department of Applied Physicsand Institution of Energy and MicrostructureNanjing University of Science and TechnologyNanjing 210094China 

出 版 物：《Chinese Journal of Chemical Physics》 (化学物理学报（英文）)

年 卷 期：2018年第31卷第3期

页      面：335-340,368页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：This work was supported by the National Natural Science Foundation of China(No.11774173) the Fun-damental Research Funds for the Central Universities(No.30915011203) and New Century Excellent Talents in University(NCET-12-0628).We also acknowledge the support from the Shanghai Supercomputer Centre and Tianjin Supercomputer Centre 

主　　题：Growth mechanism Density functional theory BN monolayer 

摘      要：Boron nitrogen(BN)monolayer has attracted considerable attention because of their suc-cessful incorporation with graphene based ***,many important aspects of the growth mechanisms are still not well *** 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)***,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)*** stable structure transformation of BN monolayer from 1D BN chain to 2D BN ring occurs when the number of pairs is n*** is suggested that,as the number of BN pairs increases the energetically stable structures achieve.