Orbital responses to methyl sites in C_nH_(2n+2) (n=1-6) are studied by B3LYP/TZVP based on the most stable geometries u......

利用密度泛函理论(Density Functional Theory,DFT)中杂化泛函(B3LYP)理论方法,计算了CH2和CH3自由基吸附在Cun(n=1-6)团簇上时C-H......

采用密度泛函理论方法研究不对称团簇(HFBN_3)_n(n=1-6)的结构和性质.对于n≥2的团簇,B-Nα键易形成,而B-B和Nα-Nα键不存在.讨论......

To further test whether polynitriprismanes are capable of being potential high energy density materials (HEDMs),extensiv......