Interaction of Transition Metal Atoms and Clusters with Molecules(过渡金属原子及团簇与分子的相互作用的量子化学研究)

报告人：Miguel Castro 教授

Departamento de Física y Química Teórica, DEPg. Facultad de Química, Universidad Nacional Autónoma de México, México D. F., C. P. 04510, México.

题目：Interaction of Transition Metal Atoms and Clusters with Molecules(过渡金属原子及团簇与分子的相互作用的量子化学研究)

摘要:The  structural, electronic, energetic and vibrational properties of systems  formed by transition metal clusters interacting with molecules such as  water, benzene, and nitrous oxide are studied by means of density  functional theory, including dispersion corrections. The obtained  results for Fe+(H2O)-Ar2 and Fe+(H2O)2Ar, jointly with the experimental IRPD (infrared photo-dissociation spectra), provides insight on the nascent hydration for Fe+(H2O)m clusters in the gas phase. Solvation of one electron, localized on the iron atom, was addressed through the Fe-(H2O)6  ions. For these clusters the B3LYP method was used. Further, using the  BPW91 functional and dispersion corrections as proposed by Grimme  (DFT-D2), the Fe+(C6H6)m, m ≤  4, systems were studied. It was found that the tilted-T-shape  structure, appearing as the ground state for the isolated benzene  dimmer, play an important role in the stabilization and growing of Fe+(C6H6)m. Solvent behavior for m ≥ 3 was found. Bigger clusters were also addressed: Fe2-(C6H6)m, Fe4-(C6H6)m; Fe6(C6H6)m, and Fe7-C6H6; on which all-electron calculations are done at the BPW91/6-311++G(2d,2p) level of theory. Also will be addressed the capability of the magnetic iron clusters for the reduction of the CO, and N2O molecules in the gas phase. In this regard, it will be studied the size of the Fen cluster (neutral, positive or negative) that is able to dissociate the CO molecule. Reduction of the nitrous oxide, N2O, molecule by magnetic Rh6 clusters will be addressed by means of the ZOPA/PBE level of theory.

时间: 2015年10月27日（周二），9:30~11:00

地点: 环境学院（4号学院楼）3158

主持人：苏亚欣教授

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