Molecular charge distribution by orbital in the 1T-MnO<sub>2</sub> monolayer, with spin-up and -down components of spin polarization; Qs, Qp, and Qd represent the charge of the atom in each orbital, according to the spin polarization.

Molecular charge distribution by orbital in the 1T-MnO<sub>2</sub> monolayer, with spin-up and -down components of spin polarization; Qs, Qp, and Qd represent the charge of the atom in each orbital, according to the spin polarization.

<p>Molecular charge distribution by orbital in the 1T-MnO<sub>2</sub> monolayer, with spin-up and -down components of spin polarization; Qs, Qp, and Qd represent the charge of the atom in each orbital, according to the spin polarization.</p>

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Bibliographic Details
Main Author:	Julieth V. Dita-Casiano (22622758) (author)
Other Authors:	Mario L. Arteaga-Calderón (22622761) (author), Gladys R. Casiano-Jiménez (22622764) (author), César Ortega-Lopez (22622767) (author), Miguel J. Espitia-Rico (22622770) (author)
Published:	2025
Subjects:	Biophysics Cell Biology Molecular Biology Biotechnology Evolutionary Biology Developmental Biology Cancer Hematology Infectious Diseases Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified energetically favorable site 918 &# 8201 883 &# 8201 investigated using first div >< p adsorption energy show &# 8722 formation energy toxic atoms study suggests principles calculation phonon density organic contaminants mn atom manganese dioxide interesting applications elastic constants dynamic stability dispersion curves charge transfer calculated values band structure bader charge adsorption energies
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