Density Functional Study of ConC2H2（n = 1–3） Clusters
作者单位：Institute of Nanostructured Functional MaterialsHuanghe Science and Technology College
会议名称：《中国化学会第十二届全国量子化学会议》
会议日期：2014年
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]
摘 要：Hydrocarbon hydrogenation and dehydrogenation catalyzed by transition metals is important in chemical and industrial processes,therefore,the interactions of transition metals with the typical and simplest unsaturated hydrocarbon acetylene have received considerable attention from both experimental and theoretical points of view.[1-3]We investigated the anionic and neutral Con C2H2（n=1–3）clusters using density functional *** theoretical adiabatic detachment energies and vertical detachment energies of Con C2H2–（n=1–3）were determined and those of Co C2H2–are in agreement with experimental *** results show that the most stable geometries of anionic Con C2H2–（n=1–2）and neutral Con C2H2（n=1–3）are composed of Con C2H clusters adsorbing a hydrogen atom on the top or bridge sites of Con whereas the anionic Co3C2H2–consists of the five–member ring of Co3C2 carbide adsorbing two hydrogen atoms on two bridge sites of Co3.[4-5]These structural features of anionic and neutral Con C2H2（n=1–3）clusters indicate that small size Con clusters can activate C–H bonds of the *** calculated reaction mechanisms show that the inserted isomer HCo C2H can convert into the vinylidene complex Co=C=CH2 via theπ–complex isomer M–η2–（C2H2）.