Theoretical studies of H2 desorption from Si(100)–2×1H

Autor:	J. L. Whitten, Z. Jing
Rok vydání:	1993
Předmět:	Range (particle radiation) Electronic correlation Hydrogen chemistry Thermal desorption spectroscopy Desorption General Physics and Astronomy chemistry.chemical_element Physical chemistry Activation energy Physical and Theoretical Chemistry Semimetal Soft laser desorption
Zdroj:	The Journal of Chemical Physics. 98:7466-7470
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.464685
Popis:	Theoretical studies of H2 desorption from a cluster model of the Si(100)–2×1H surface show that the desorption pathway is symmetrical and has a desorption energy barrier of 3.75 eV and a corresponding adsorption energy barrier of 1.15 eV. The proper treatment of electron correlation lowers the desorption energy barrier considerably. The present results suggest that the desorption of two hydrogen atoms from different Si atoms of a surface dimer is not the desorption pathway observed experimentally at activation energies in the range 2.0–2.9 eV.
Databáze:	OpenAIRE
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