First-principles study of boron, carbon and nitrogen adsorption on WC(1Â 0Â 0) surface

Article ID	Journal	Published Year	Pages	File Type
5362216	Applied Surface Science	2012	7 Pages	PDF

Abstract

âº B, C and N atoms can form chemical adsorptions on WC(1Â 0Â 0) surface. âº The most stable adsorption occurs at hollow site. âº At the same adsorption site, the adsorption of N atom is the strongest. âº B, C and N adatoms on WC(1Â 0Â 0) surface mainly interact with the surface W atoms.

Keywords

first-principles Adsorption energy Density of states Mulliken population

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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First-principles study of boron, carbon and nitrogen adsorption on WC(1Â 0Â 0) surface

Authors

Kai Bi, Jun Liu, Qixun Dai,