Research paperComputational DFTMagnetism Induced by Azanide and Ammonia Adsorption in Defective Molybdenum Disulfide and Diselenide: A First-Principles StudyGuilherme S. L. Fabris, Bruno Ipaves, Raphael B. Oliveira, Humberto R. Gutierrez et al.Journal Name·2025·10.1021/acsomega.5c10979·arXiv:2509.10207AbstractFirst-principles spin-polarized DFT simulations of azanide (NH₂) and ammonia (NH₃) adsorption on defective monolayers of MoS₂ and MoSe2, with comparative tests on WS₂ and WSe2, show that adsorption on vacancy sites can induce localized magnetism in Mo-based dichalcogenides. The study considers mono- and divacancies and finds that NH₃ dissociation on MoSe₂ can produce a net magnetic moment of 2.0 µB under specific adsorption geometry.Read more
Pristine monolayer MoS₂ reference used to validate the DFT setup.2 propertiesSimulated Supercell DftMoS₂Studied MaterialExpand
Pristine monolayer MoSe₂ reference used to validate the DFT setup.2 propertiesSimulated Supercell DftMoSe₂Studied MaterialExpand
Pristine monolayer WS₂ comparison system.No measurements recordedSimulated Supercell DftWS₂Studied MaterialExpand
Pristine monolayer WSe₂ comparison system.No measurements recordedSimulated Supercell DftWSe₂Studied MaterialExpand
3×3×1 MoS₂ supercell with a monovacancy or divacancy used for adsorption calculations.4 propertiesSimulated Supercell DftMoS₂Studied MaterialExpand
3×3×1 MoSe₂ supercell with a monovacancy or divacancy used for adsorption calculations.4 propertiesSimulated Supercell DftMoSe₂Studied MaterialExpand
3×3×1 WS₂ defective comparison supercell.No measurements recordedSimulated Supercell DftWS₂Studied MaterialExpand
3×3×1 WSe₂ defective comparison supercell.No measurements recordedSimulated Supercell DftWSe₂Studied MaterialExpand
Research paperComputational DFTMagnetism Induced by Azanide and Ammonia Adsorption in Defective Molybdenum Disulfide and Diselenide: A First-Principles StudyGuilherme S. L. Fabris, Bruno Ipaves, Raphael B. Oliveira, Humberto R. Gutierrez et al.Journal Name·2025·10.1021/acsomega.5c10979·arXiv:2509.10207AbstractFirst-principles spin-polarized DFT simulations of azanide (NH₂) and ammonia (NH₃) adsorption on defective monolayers of MoS₂ and MoSe2, with comparative tests on WS₂ and WSe2, show that adsorption on vacancy sites can induce localized magnetism in Mo-based dichalcogenides. The study considers mono- and divacancies and finds that NH₃ dissociation on MoSe₂ can produce a net magnetic moment of 2.0 µB under specific adsorption geometry.Read more
Pristine monolayer MoS₂ reference used to validate the DFT setup.2 propertiesSimulated Supercell DftMoS₂Studied MaterialExpand
Pristine monolayer MoSe₂ reference used to validate the DFT setup.2 propertiesSimulated Supercell DftMoSe₂Studied MaterialExpand
Pristine monolayer WS₂ comparison system.No measurements recordedSimulated Supercell DftWS₂Studied MaterialExpand
Pristine monolayer WSe₂ comparison system.No measurements recordedSimulated Supercell DftWSe₂Studied MaterialExpand
3×3×1 MoS₂ supercell with a monovacancy or divacancy used for adsorption calculations.4 propertiesSimulated Supercell DftMoS₂Studied MaterialExpand
3×3×1 MoSe₂ supercell with a monovacancy or divacancy used for adsorption calculations.4 propertiesSimulated Supercell DftMoSe₂Studied MaterialExpand
3×3×1 WS₂ defective comparison supercell.No measurements recordedSimulated Supercell DftWS₂Studied MaterialExpand
3×3×1 WSe₂ defective comparison supercell.No measurements recordedSimulated Supercell DftWSe₂Studied MaterialExpand
Research paperComputational DFTMagnetism Induced by Azanide and Ammonia Adsorption in Defective Molybdenum Disulfide and Diselenide: A First-Principles StudyGuilherme S. L. Fabris, Bruno Ipaves, Raphael B. Oliveira, Humberto R. Gutierrez et al.Journal Name·2025·10.1021/acsomega.5c10979·arXiv:2509.10207AbstractFirst-principles spin-polarized DFT simulations of azanide (NH₂) and ammonia (NH₃) adsorption on defective monolayers of MoS₂ and MoSe2, with comparative tests on WS₂ and WSe2, show that adsorption on vacancy sites can induce localized magnetism in Mo-based dichalcogenides. The study considers mono- and divacancies and finds that NH₃ dissociation on MoSe₂ can produce a net magnetic moment of 2.0 µB under specific adsorption geometry.Read more
Pristine monolayer MoS₂ reference used to validate the DFT setup.2 propertiesSimulated Supercell DftMoS₂Studied MaterialExpand
Pristine monolayer MoSe₂ reference used to validate the DFT setup.2 propertiesSimulated Supercell DftMoSe₂Studied MaterialExpand
Pristine monolayer WS₂ comparison system.No measurements recordedSimulated Supercell DftWS₂Studied MaterialExpand
Pristine monolayer WSe₂ comparison system.No measurements recordedSimulated Supercell DftWSe₂Studied MaterialExpand
3×3×1 MoS₂ supercell with a monovacancy or divacancy used for adsorption calculations.4 propertiesSimulated Supercell DftMoS₂Studied MaterialExpand
3×3×1 MoSe₂ supercell with a monovacancy or divacancy used for adsorption calculations.4 propertiesSimulated Supercell DftMoSe₂Studied MaterialExpand
3×3×1 WS₂ defective comparison supercell.No measurements recordedSimulated Supercell DftWS₂Studied MaterialExpand
3×3×1 WSe₂ defective comparison supercell.No measurements recordedSimulated Supercell DftWSe₂Studied MaterialExpand
Research paperComputational DFTMagnetism Induced by Azanide and Ammonia Adsorption in Defective Molybdenum Disulfide and Diselenide: A First-Principles StudyGuilherme S. L. Fabris, Bruno Ipaves, Raphael B. Oliveira, Humberto R. Gutierrez et al.Journal Name·2025·10.1021/acsomega.5c10979·arXiv:2509.10207AbstractFirst-principles spin-polarized DFT simulations of azanide (NH₂) and ammonia (NH₃) adsorption on defective monolayers of MoS₂ and MoSe2, with comparative tests on WS₂ and WSe2, show that adsorption on vacancy sites can induce localized magnetism in Mo-based dichalcogenides. The study considers mono- and divacancies and finds that NH₃ dissociation on MoSe₂ can produce a net magnetic moment of 2.0 µB under specific adsorption geometry.Read more
Pristine monolayer MoS₂ reference used to validate the DFT setup.2 propertiesSimulated Supercell DftMoS₂Studied MaterialExpand
Pristine monolayer MoSe₂ reference used to validate the DFT setup.2 propertiesSimulated Supercell DftMoSe₂Studied MaterialExpand
Pristine monolayer WS₂ comparison system.No measurements recordedSimulated Supercell DftWS₂Studied MaterialExpand
Pristine monolayer WSe₂ comparison system.No measurements recordedSimulated Supercell DftWSe₂Studied MaterialExpand
3×3×1 MoS₂ supercell with a monovacancy or divacancy used for adsorption calculations.4 propertiesSimulated Supercell DftMoS₂Studied MaterialExpand
3×3×1 MoSe₂ supercell with a monovacancy or divacancy used for adsorption calculations.4 propertiesSimulated Supercell DftMoSe₂Studied MaterialExpand
3×3×1 WS₂ defective comparison supercell.No measurements recordedSimulated Supercell DftWS₂Studied MaterialExpand
3×3×1 WSe₂ defective comparison supercell.No measurements recordedSimulated Supercell DftWSe₂Studied MaterialExpand