原子与分子物理学报2021，Vol.38Issue(1)：63-69,7.DOI:10.19855/j.1000-0364.2021.012004
密度泛函理论研究不对称簇合物(CH3BrBN3)n(n=1-6)的结构和稳定性
DFT studies on the structures and stabilities of asymmetric clusters(CH3BrBN3)n(n=1-6)
摘要
Abstract
For purpose of seeking the single-source precursors(SSP)to prepare BN material,the structural,relative stable,and thermodynamic properties of asymmetric clusters(CH3BrBN3)n(n=1-6)are performed by density functional theory(DFT).The growth behavior indicates that the cyclic structures form easily with a B at-om and a Nα atom binding together when n≥2.The relative stabilities are discussed by analyzing the second-order energy difference.The thermodynamic properties of the oligomerizations at different temperatures T are ana-lyzed,and the oligomerizations are thermodynamically favorable based on enthalpies at room temperature.In ad-dition,the influence of cluster size n on the structure and properties is discussed.These results are helpful to de-sign and synthesize other asymmetric boron azide clusters.关键词
不对称簇合物(CH3BrBN3)n(n=1-6)/密度泛函理论/稳定性/热力学性质/尺寸效应Key words
Asymmetric clusters(CH3 BrBN3)n(n=1-6)/Density functional theory(DFT)/Stabilities/Thermodynamic properties/The size effect分类
化学化工引用本文复制引用
马登学,刘国魁,夏其英,宋兴良..密度泛函理论研究不对称簇合物(CH3BrBN3)n(n=1-6)的结构和稳定性[J].原子与分子物理学报,2021,38(1):63-69,7.基金项目
国家自然科学基金(21203086) （21203086）
山东省自然科学基金(ZR2017LB011) （ZR2017LB011）
山东省本科教改项目(Z2018S006) （Z2018S006）
