主讲人简介：

Miguel Castro教授，墨西哥国立自治大学（UNAM）化学学院、物理与理论化学系化学讲座教授，国际量子化学研究的早期开拓者和著名学者，主要研究领域包括过渡金属团簇的电子结构及过渡金属团簇与有机/无机分子（如H2O, CO, O2, NO, N2O等）的相互作用，在墨西哥国立自治大学攻读化学专业学士学位（1972-1977）、科学硕士学位（1978-1984）和化学学科哲学博士学位（1986-1991），并在加拿大蒙特利尔大学从事博士后（1991-1994）研究。他自1990年起任该校化学学科教授至今，并于1999年先后在西班牙圣地亚哥德孔波斯特拉大学物理系和加拿大蒙特利尔大学化学系担任邀请教授，自1999年起担任国际理论化学物理学会理事。他多年来一直从事量子化学基础理论与应用的研究工作，在国际著名期刊发表论文94篇，出版2本学术专著。1982年以来在ISI Web of Science被引总数超过1850，其H-index为25 (ISI Web of Science)，是2012和2013年度 Elsevier排名的墨西哥国立自治大学化学学科被引用最高的作者，曾获2014年墨西哥化学学会颁发的化学国家奖、获墨西哥国立自治大学颁发的1999年至今的“研究与学术轨迹识别计划”的最高奖、2009年至今的墨西哥国家科研人员系统最高奖。他3次担任量子化学领域的重要国际会议主席，及多个国家著名大学名誉教授或客座教授。

主持人：苏亚欣 教授  

报告摘要：

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.