Characterization of Ptn (n = 2-12) clusters through global reactivity descriptors and vibrational spectroscopy, a theoretical study

C.L. HEREDIA; V. FERRARESI-CUROTTO; M.B. LÓPEZ

COMPUTATIONAL MATERIALS SCIENCE

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2012 vol. 53 p. 18 - 24

0927-0256

Geometric, magnetic and electronic features, vibrational frequencies and global reactivity descriptors of Ptn (n = 1 – 12) were studied in the present work within the framework of the density functional theory. Structures for n = 7, 10, 11 and 12 have not been reported before, in other cases agreement exists with results reported by other authors, as are the data obtained through vibrational spectroscopy calculations. Results obtained from global reactivity descriptors such as chemical potential, chemical hardness and electrophilicity index, indicate that platinum clusters up to twelve atoms tend to increase their reactivity with size.