Size, Order, and Dimensional Relations for Silicon Cluster Polarizabilities

Autor:	B Schimmelpfennig, B Jansik, Yuji Mochizuki, Patrick Norman, Yi Luo, H Agren
Rok vydání:	2001
Předmět:	Hydrogen Silicon Chemistry Extrapolation chemistry.chemical_element Polarizability Atom Physics::Atomic and Molecular Clusters Cluster (physics) Order (group theory) Physics::Atomic Physics Physical and Theoretical Chemistry Atomic physics Random phase approximation
Zdroj:	The Journal of Physical Chemistry A. 106:395-399
ISSN:	1520-5215 1089-5639
DOI:	10.1021/jp012654f
Popis:	Response theory calculations in the random phase approximation are applied to linear polarizabilities and second hyperpolarizabilities of 1-, 2-, and 3-dimensional hydrogen-terminated silicon clusters. Successive enlargement of the clusters to embody on the order of 50 silicon atoms plus bond-saturating hydrogen atoms allows for extrapolation to bulk values of individual silicon atom contributions in the 1D and 3D cases. Modern effective core potentials are shown to provide excellent approximations to the all-electron values in all cases; errors for both polarizabilities and hyperpolarizabilities are on the order of 1%. The findings indicate considerable time savings in predictions of the electric polarizability properties of elements beyond the first row atoms.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::18778902d8efce09faf9821c7257e6b0 https://doi.org/10.1021/jp012654f Zobrazit plný text záznamu