AMMONIA ADSORPTION AND SATURATION ON SMALL SI CLUSTER SURFACES - A FULL-POTENTIAL LINEAR-MUFFIN-TIN-ORBITAL MOLECULAR-DYNAMICS STUDY

Authors
QIU M ZHOU XY JIANG M CAO PL ZENG Z
Citation
M. Qiu et al., AMMONIA ADSORPTION AND SATURATION ON SMALL SI CLUSTER SURFACES - A FULL-POTENTIAL LINEAR-MUFFIN-TIN-ORBITAL MOLECULAR-DYNAMICS STUDY, Physics letters. A, 245(5), 1998, pp. 430-434
Citations number
20
Categorie Soggetti
Physics
Journal title
Physics letters. A → ACNP
ISSN journal
03759601
Volume
245
Issue
5
Year of publication
1998
Pages
430 - 434
Database
ISI
SICI code
0375-9601(1998)245:5<430:AAASOS>2.0.ZU;2-F
Abstract
Using the linear-muffin-tin-orbital (LMTO) method, we perform a first- principles full-potential molecular-dynamics study to obtain the struc ture and geometrical parameters for ammonia adsorption on the surfaces of small silicon cluster. The possible adsorption site has been obtai ned, and the adsorption energy has been calculated. We also perform sa turation studies for these systems. (C) 1998 Elsevier Science B.V.