Halogen-assisted copper atom abstraction: A computational perspective

Tanglaw Roman, Hiroshi Nakanishi, Hideaki Kasai

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


Abstraction reactions of copper from a (111) surface using halogen (F, Cl, and Br) atoms are studied as benchmark processes involving halogen-based etching agents. Reaction energetics are discussed, as well as potential energy surfaces that were created from ab initio energy calculations as functions of the center of mass and interatomic separation of the desorbing copper monohalide molecule. We support these results with a simple quantum dynamics model for the reaction leading to the desorption of CuF, which shows very high abstraction reaction probabilities. We also comment on analogous reactions on a Cu-terminated CuO surface.

Original languageEnglish
Article number095501
Number of pages5
JournalJapanese Journal of Applied Physics
Issue number9
Publication statusPublished - Sept 2009
Externally publishedYes


Dive into the research topics of 'Halogen-assisted copper atom abstraction: A computational perspective'. Together they form a unique fingerprint.

Cite this