Bader charge distribution of the 1T-MnO<sub>2</sub> monolayer, where Q is the charge of the free atom, Q* is the charge of the bonded atom, ∆Q the charge variation, and n the atomic charge density.

Bader charge distribution of the 1T-MnO<sub>2</sub> monolayer, where Q is the charge of the free atom, Q* is the charge of the bonded atom, ∆Q the charge variation, and n the atomic charge density.

<p>Bader charge distribution of the 1T-MnO<sub>2</sub> monolayer, where Q is the charge of the free atom, Q* is the charge of the bonded atom, ∆Q the charge variation, and n the atomic charge density.</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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