Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/6752
Title: Electronic structure of cyanocobalamin: DFT+QMC study
Authors: Mayda, Selma
Kandemir, Zafer
Bulut, Nejat
Mayda, Selma
Kandemir, Zafer
Bulut, Nejat
Izmir Institute of Technology. Materials Science and Engineering
Izmir Institute of Technology. Materials Science and Engineering
Izmir Institute of Technology. Physics
Keywords: Anderson model
Metalloenzymes
Vitamin B12
Transition metals
Semiconductor devices
Issue Date: Nov-2017
Publisher: Springer Verlag
Source: Mayda, S., Kandemir, Z., and Bulut, N. (2017). Electronic structure of cyanocobalamin: DFT+QMC study. Journal of Superconductivity and Novel Magnetism, 30(11), 3301-3308. doi:10.1007/s10948-016-3635-7
Abstract: We study the electronic structure and the magnetic correlations of cyanocobalamin (C63H88CoN14O14P) by using the framework of the multi-orbital single-impurity Haldane-Anderson model of a transition metal impurity in a semiconductor host. Here, we first determine the parameters of the Anderson Hamiltonian by performing density functional theory (DFT) calculations. Then, we use the quantum Monte Carlo (QMC) technique to obtain the electronic structure and the magnetic correlation functions for this effective model. We find that new electronic states, which correspond to impurity bound states, form above the lowest unoccupied level of the host semiconductor. These new states derive from the atomic orbitals at the cobalt site and the rest of the molecule. We observe that magnetic moments develop at the Co(3dν) orbitals and over the surrounding sites. We also observe that antiferromagnetic correlations exist between the Co (3dν) orbitals and the surrounding atoms. These antiferromagnetic correlations depend on the filling of the impurity bound states.
URI: http://doi.org/10.1007/s10948-016-3635-7
http://hdl.handle.net/11147/6752
ISSN: 1557-1939
1557-1947
1557-1939
Appears in Collections:Materials Science and Engineering / Malzeme Bilimi ve Mühendisliği
Physics / Fizik
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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