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- Title
Spin state transition in the active center of the hemoglobin molecule: DFT + DMFT study.
- Authors
Novoselov, D.; Korotin, Dm.; Anisimov, V.
- Abstract
An ab initio study of electronic and spin configurations of the iron ion in the active center of the human hemoglobin molecule is presented. With a combination of the Density Functional Theory (DFT) method and the Dynamical Mean Field Theory (DMFT) approach, the spin state transition description in the iron ion during the oxidation process is significantly improved in comparison with previous attempts. It was found that the origin of the iron ion local moment behavior both for the high-spin and for the low-spin states in the hemoglobin molecule is caused by the presence of a mixture of several atomic states with comparable statistical probability.
- Subjects
ELECTRON spin states; SPIN crossover; HEMOGLOBINS; DENSITY functional theory; MEAN field theory
- Publication
JETP Letters, 2016, Vol 103, Issue 10, p658
- ISSN
0021-3640
- Publication type
Article
- DOI
10.1134/S002136401610009X