2006/08/16 by Mladen Georgiev, Georgiev, Mladen
Chemistry · Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #FOS: Physical sciences #Inorganic Fluorides and Related Compounds #Materials Science (cond-mat.mtrl-sci) #Molecular Junctions and Nanostructures #Other Condensed Matter (cond-mat.other) #cond-mat.mtrl-sci #cond-mat.other
paper · pdf · doi:10.48550/arxiv.cond-mat/0608360
14 pages including 2 figures and 1 table, all pdf format
arxiv created 2006/08/16 · openalex publication_date 2006/08/16 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
The F' center in an alkali halide forms when an anion vacancy traps two electrons which is the prerequisite of a diatomic molecule. Indeed, the center may displace left or right along <110> in a (110) plane, due to its coupling to the B1u vibrational mode of <110> polarization respectively. On jumping from the initial position to the final position the F' center passes through a saddle point which configuration is molecule-like being conformed by two neighboring semi-vacancies along <110>. Each semi-vacancy traps one electron to change its effective charge from +1/2 to -1/2 formin a semi-F' center. We ouline the basic theory so as to perform calculations on the F' eigenenergies in the two configurations to see which one of them is more favorable.