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
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883 &# 8201
investigated using first
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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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Description
Summary:<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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