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Density functional theory study of magnetic and structural properties of deoxyhemoglobin and aquomethemoglobin for use in MRI
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Paper Abstract

Magnetic susceptibility differences between tissues can be utilized as a new type of contrast in MRI. In this paper we indicated paramagnetic properties of Deoxyhemoglobin and Aquomethemoglobin using the Density Functional Theory (DFT). Deoxyhemoglobin and Aquomethemoglobin are the heme derivatives in the human body. We calculated geometries, binding energies, electronic and magnetic properties of them using GGA+U (U=3.5 eV). We obtained a magnetic moment about 4 μB and 4.72 μB for deoxyhemoglobin and aquomethemoglobin. Our results show a good agreement with the experimental reports.

Paper Details

Date Published: 16 September 2019
PDF: 5 pages
Proc. SPIE 11090, Spintronics XII, 1109046 (16 September 2019); doi: 10.1117/12.2528868
Show Author Affiliations
Fatematossadat Pourseyed Aaghaei, Univ. of Kashan (Iran, Islamic Republic of)
Mahnaz Mohammadi, Qom Univ. of Technology (Iran, Islamic Republic of)
Tayyebatossadat Pourseyed Aghaei, Nanyang Technological Univ. of Singapore (Singapore)


Published in SPIE Proceedings Vol. 11090:
Spintronics XII
Henri-Jean M. Drouhin; Jean-Eric Wegrowe; Manijeh Razeghi, Editor(s)

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