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Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP)

✍ Scribed by Carter, Damien J.; Rohl, Andrew L.; Gale, Julian D.


Book ID
126946864
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
107 KB
Volume
2
Category
Article
ISSN
1549-9618

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Ab-initio calculation of (101) and (100)
✍ Satoru Tanimoto; Takatoshi Nagano πŸ“‚ Article πŸ“… 2011 πŸ› Elsevier 🌐 English βš– 561 KB

We study the atomic and electric structure on the ( 101) and (100) surface of -FeSi 2 by ab-initio calculation using the projector augmented wave method (PAW). The cohesive energy calculated with the slab model show that the structure Si layer biased in the surface is stable. The simulated STM image