Non-empirical cluster-model study of the relaxation of (111) surfaces of C, Si, Ge

Autor:	Jaime Rubio, Vincenzo Barone, Nino Russo, Francesc Illas, Marirosa Toscano, C. Minichino
Rok vydání:	1990
Předmět:	Surface (mathematics) Basis (linear algebra) Chemistry Condensed Matter Physics Polarization (waves) Biochemistry Molecular physics Pseudopotential Crystallography Cluster (physics) Relaxation (physics) Soft matter Physical and Theoretical Chemistry Basis set
Zdroj:	Journal of Molecular Structure: THEOCHEM. 204:325-329
ISSN:	0166-1280
DOI:	10.1016/0166-1280(90)85083-y
Popis:	All-electron and pseudopotential non-empirical Hartree-Fock computations were performed on molecular systems designed to model the (111) surface of diamond-like crystals (C, Si, Ge). The computations were performed using a number of basis sets and agreed in forecasting a lowering in the relaxation of the surface when going from C to Si and Ge. Inclusion of polarization functions is mandatory for quantitative studies, but general trends are also reproduced at the minimal basis set level.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::dfcfb14783b61a4b3268638aeeb875b3 https://doi.org/10.1016/0166-1280(90)85083-y Zobrazit plný text záznamu