First Principles Theory of the Interaction of Hydrogen with Surfaces and Bulk of Transition Metals
Annual rept. 15 Dec 1989-14 Dec 1990,
MICHIGAN STATE UNIV EAST LANSING
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This study compares hydrogen-induced changes of electronic and structural properties at metal surfaces to changes which occur when hydrogen atoms are absorbed in the bulk. Modifications of the metal binding near hydrogen atoms are investigated using first principles theoretical methods. Our results indicate the possibility of understanding the origins of hydrogen-induced surface reconstruction and of hydrogen-induced embrittlement of bulk metals on the same grounds.
- Inorganic Chemistry