Using Hydrogen Atoms to Terminate Zeolite Clusters. A Semiempirical Study

N. B. OKULIK; R. PIS DIEZ; A. H. JUBERT

COMPUTATIONAL MATERIALS SCIENCE

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 1999 vol. 17 p. 88 - 92

0927-0256

The use of H atoms to terminate zeolite clusters is studied in the present work using the semiempirical MNDO method. It is shown that some properties, such as Mulliken atomic charges, depend on the Si±H distance. It is also shown that the dependence is very smooth within a given range of Si-H distances. Thus, the useful concept of a universal Si-H distance when finite models are used to represent zeolitic materials arises naturally.