STRUCTURAL AND DYNAMIC PROPERTIES OF SURFACES FROM ABINITIO MOLECULAR-DYNAMICS

Authors
BERTONI CM SHKREBTII AI DIFELICE R FINOCCHI F
Citation
Cm. Bertoni et al., STRUCTURAL AND DYNAMIC PROPERTIES OF SURFACES FROM ABINITIO MOLECULAR-DYNAMICS, Progress in Surface Science, 42(1-4), 1993, pp. 319-330
Citations number
36
Categorie Soggetti
Physics, Condensed Matter","Chemistry Physical
Journal title
Progress in Surface Science → ACNP
ISSN journal
00796816
Volume
42
Issue
1-4
Year of publication
1993
Pages
319 - 330
Database
ISI
SICI code
0079-6816(1993)42:1-4<319:SADPOS>2.0.ZU;2-Z
Abstract
The recent application to the semiconductor surfaces of the powerful a b-initio molecular dynamics (Car-Parrinello) method [R. Car, M. Parrin ello, Phys. Rev. Lett. 55, 2471 (1985)] will be reviewed. The essentia l features of the method will be addressed first, then we will review a number of recent sudies on the properties of the clean and adsorbate covered surfaces of Si, Ge and GaAs, obtained through Car-Parrinello simulations. Finally an original application of the ab-initio molecula r dynamics for the clean and hydrogenated GaAs(110) surfaces is presen ted.