P.Murugan;Vijay Kumar;Yoshiyuki Kawazoe;

<正> Studies of the atomic and electronic structures of supported metal clusters are important for designing novel catalysts for specific reactions. Palladium clusters supported on magnesia, rutile or alumina are important in catalytic reactions. TiO2 (110) surface has been studied more intensively than other surfaces, due to its lower surface energy [1]. Palladium clusters have been found to develop magnetism [2] though bulk palladium is non-magnetic. In this

Designing novel catalysts from ab initio simulations;Magnetism in supported palladium clusters;