%0 Journal Article
%T CO2在中性及带负电Be（n=4, 7, 10, 12, m=0, -1）团簇表面的吸附与解离<br>Adsorption and dissociation of CO2 on neutral and negatively charged Be（n=4, 7, 10, 12, m=0, -1）clusters
%A 孟江
%A 李淑萍
%A 王继刚
%J 原子与分子物理学报
%D 2018
%X 运用密度泛函理论，对中性及带负电的BeCO2 (n=4, 7, 10, 12, m=0, -1) 团簇进行了构型优化，稳定性和电子性质分析。结果表明：CO2吸附于Ben和Ben-1团簇表面时，C-O键长均有不同程度的伸长。其中Be4CO2-1，Be12CO2-1中CO2分子的一个C-O键自然断裂(伸长量达到了134%和156%)，为典型的解离性吸附。Be团簇表现出了较好的吸附CO2分子的能力，特别是带负电以后，吸附能明显增大(约为3.16eV--5.965eV)。电子性质分析表明，带负电升高了相应团簇的前线轨道能级，使轨道杂化发生在费米能级处附近，从而增强了CO2分子与相应团簇的成键能力。<br>Density functional theory (DFT) is used to optimize the configuration, stability and electronic properties of neutral and negatively charged BeCO2 (n=4, 7, 10, 12, m=0, -1) clusters. The results show that when CO2 is adsorbed on the surface of Ben and Ben-1 clusters, the length of C-O bond has different degrees of elongation. In Be4CO2-1 and Be12CO2-1, a C-O bond of CO2 molecule breaks naturally ( bond elongations reach 134% and 156%, respectively), which is typically dissociative adsorption. Be clusters show better ability to adsorb CO2 molecules, especially after being negatively charged, its adsorption value increases obviously (about 3.16eV--5.965eV). The analysis of electron properties shows that the orbital energy levels of the corresponding clusters are elevated by negatively charged exciton, so that the orbital hybridization occurs near the Fermi level, thus enhancing the bonding ability of CO2 molecules with the corresponding clusters.
%K Be团簇
%K CO2吸附
%K 基态结构
%K 电子性质&lt
%K br&gt
%K Be clusters
%K CO2 adsorption
%K structures
%K properties
%U http://jamp.ijournals.cn/jamp/ch/reader/view_abstract.aspx?file_no=18013&flag=1