SNIC
SUPR
SNIC SUPR
Electronic structure of Cr based materials
Dnr:

SNIC 2018/3-308

Type:

SNAC Medium

Principal Investigator:

Valera Veryazov

Affiliation:

Lunds universitet

Start Date:

2018-07-02

End Date:

2019-02-01

Primary Classification:

10407: Theoretical Chemistry

Allocation

Abstract

Electronic structure of Cr based compounds is important for designing new materials with exceptional physical properties. These materials shows large variety of chemical properties. Small metallic clusters of chromium are known due to highest bond order between atoms. And Cr2 dimer is used as a golden standard for precise computational methods. Cr also can form so called metal-organic frameworks, which has many unusual physical and chemical properties. For instance, some materials can change the shape and/or increase the volume. That makes these solid materials as candidates for the storage of various gasses. The methods used for description of these materials must have certain accuracy and precision. Previously my group has studied the electronic structure of similar compounds, and the result of these calculations have been published in scientific journals with high impact factors. The current study will improve the understanding of chemical bonding in Cr-based materials and will help in design of new solids.