Research paperComputational DFTTheoreticalEdge Magnetism in Colloidal MoS₂ Triangular NanoflakesSurender Kumar, Stefan Velja, Muhammad Sufyan Ramzan, Caterina Cocchi2025·10.5281/zenodo.17457576·arXiv:2510.24229AbstractWe investigate from first principles free-standing triangular MoS₂ nanoflakes with sulfur-terminated, hydrogen-passivated edges to probe intrinsic spin behavior at varying side lengths. We find a critical edge length of approximately 1.5 nm separating nonmagnetic nanoflakes from larger ones with a magnetic ground state emerging from several energetically competing spin configurations. The magnetic activity is localized on specific Mo edge atoms and remains robust in non-equilateral geometries, suggesting experimentally accessible colloidal nanoflakes as a platform for spintronic devices.Read more
Free-standing triangular MoS₂ nanoflake r2 with sulfur-terminated, hydrogen-passivated edges; smallest nanoflake in the series.2 propertiesSimulated Supercell DftMoS₂Studied MaterialExpand
Free-standing triangular MoS₂ nanoflake r3 with sulfur-terminated, hydrogen-passivated edges.2 propertiesSimulated Supercell DftMoS₂Studied MaterialExpand
Free-standing triangular MoS₂ nanoflake r4 with sulfur-terminated, hydrogen-passivated edges.1 propertySimulated Supercell DftMoS₂Studied MaterialExpand
Free-standing triangular MoS₂ nanoflake r5 with sulfur-terminated, hydrogen-passivated edges.1 propertySimulated Supercell DftMoS₂Studied MaterialExpand
Free-standing triangular MoS₂ nanoflake r6 with sulfur-terminated, hydrogen-passivated edges.1 propertySimulated Supercell DftMoS₂Studied MaterialExpand
Free-standing triangular MoS₂ nanoflake r7 with sulfur-terminated, hydrogen-passivated edges.1 propertySimulated Supercell DftMoS₂Studied MaterialExpand
Research paperComputational DFTTheoreticalEdge Magnetism in Colloidal MoS₂ Triangular NanoflakesSurender Kumar, Stefan Velja, Muhammad Sufyan Ramzan, Caterina Cocchi2025·10.5281/zenodo.17457576·arXiv:2510.24229AbstractWe investigate from first principles free-standing triangular MoS₂ nanoflakes with sulfur-terminated, hydrogen-passivated edges to probe intrinsic spin behavior at varying side lengths. We find a critical edge length of approximately 1.5 nm separating nonmagnetic nanoflakes from larger ones with a magnetic ground state emerging from several energetically competing spin configurations. The magnetic activity is localized on specific Mo edge atoms and remains robust in non-equilateral geometries, suggesting experimentally accessible colloidal nanoflakes as a platform for spintronic devices.Read more
Free-standing triangular MoS₂ nanoflake r2 with sulfur-terminated, hydrogen-passivated edges; smallest nanoflake in the series.2 propertiesSimulated Supercell DftMoS₂Studied MaterialExpand
Free-standing triangular MoS₂ nanoflake r3 with sulfur-terminated, hydrogen-passivated edges.2 propertiesSimulated Supercell DftMoS₂Studied MaterialExpand
Free-standing triangular MoS₂ nanoflake r4 with sulfur-terminated, hydrogen-passivated edges.1 propertySimulated Supercell DftMoS₂Studied MaterialExpand
Free-standing triangular MoS₂ nanoflake r5 with sulfur-terminated, hydrogen-passivated edges.1 propertySimulated Supercell DftMoS₂Studied MaterialExpand
Free-standing triangular MoS₂ nanoflake r6 with sulfur-terminated, hydrogen-passivated edges.1 propertySimulated Supercell DftMoS₂Studied MaterialExpand
Free-standing triangular MoS₂ nanoflake r7 with sulfur-terminated, hydrogen-passivated edges.1 propertySimulated Supercell DftMoS₂Studied MaterialExpand
Research paperComputational DFTTheoreticalEdge Magnetism in Colloidal MoS₂ Triangular NanoflakesSurender Kumar, Stefan Velja, Muhammad Sufyan Ramzan, Caterina Cocchi2025·10.5281/zenodo.17457576·arXiv:2510.24229AbstractWe investigate from first principles free-standing triangular MoS₂ nanoflakes with sulfur-terminated, hydrogen-passivated edges to probe intrinsic spin behavior at varying side lengths. We find a critical edge length of approximately 1.5 nm separating nonmagnetic nanoflakes from larger ones with a magnetic ground state emerging from several energetically competing spin configurations. The magnetic activity is localized on specific Mo edge atoms and remains robust in non-equilateral geometries, suggesting experimentally accessible colloidal nanoflakes as a platform for spintronic devices.Read more
Free-standing triangular MoS₂ nanoflake r2 with sulfur-terminated, hydrogen-passivated edges; smallest nanoflake in the series.2 propertiesSimulated Supercell DftMoS₂Studied MaterialExpand
Free-standing triangular MoS₂ nanoflake r3 with sulfur-terminated, hydrogen-passivated edges.2 propertiesSimulated Supercell DftMoS₂Studied MaterialExpand
Free-standing triangular MoS₂ nanoflake r4 with sulfur-terminated, hydrogen-passivated edges.1 propertySimulated Supercell DftMoS₂Studied MaterialExpand
Free-standing triangular MoS₂ nanoflake r5 with sulfur-terminated, hydrogen-passivated edges.1 propertySimulated Supercell DftMoS₂Studied MaterialExpand
Free-standing triangular MoS₂ nanoflake r6 with sulfur-terminated, hydrogen-passivated edges.1 propertySimulated Supercell DftMoS₂Studied MaterialExpand
Free-standing triangular MoS₂ nanoflake r7 with sulfur-terminated, hydrogen-passivated edges.1 propertySimulated Supercell DftMoS₂Studied MaterialExpand
Research paperComputational DFTTheoreticalEdge Magnetism in Colloidal MoS₂ Triangular NanoflakesSurender Kumar, Stefan Velja, Muhammad Sufyan Ramzan, Caterina Cocchi2025·10.5281/zenodo.17457576·arXiv:2510.24229AbstractWe investigate from first principles free-standing triangular MoS₂ nanoflakes with sulfur-terminated, hydrogen-passivated edges to probe intrinsic spin behavior at varying side lengths. We find a critical edge length of approximately 1.5 nm separating nonmagnetic nanoflakes from larger ones with a magnetic ground state emerging from several energetically competing spin configurations. The magnetic activity is localized on specific Mo edge atoms and remains robust in non-equilateral geometries, suggesting experimentally accessible colloidal nanoflakes as a platform for spintronic devices.Read more
Free-standing triangular MoS₂ nanoflake r2 with sulfur-terminated, hydrogen-passivated edges; smallest nanoflake in the series.2 propertiesSimulated Supercell DftMoS₂Studied MaterialExpand
Free-standing triangular MoS₂ nanoflake r3 with sulfur-terminated, hydrogen-passivated edges.2 propertiesSimulated Supercell DftMoS₂Studied MaterialExpand
Free-standing triangular MoS₂ nanoflake r4 with sulfur-terminated, hydrogen-passivated edges.1 propertySimulated Supercell DftMoS₂Studied MaterialExpand
Free-standing triangular MoS₂ nanoflake r5 with sulfur-terminated, hydrogen-passivated edges.1 propertySimulated Supercell DftMoS₂Studied MaterialExpand
Free-standing triangular MoS₂ nanoflake r6 with sulfur-terminated, hydrogen-passivated edges.1 propertySimulated Supercell DftMoS₂Studied MaterialExpand
Free-standing triangular MoS₂ nanoflake r7 with sulfur-terminated, hydrogen-passivated edges.1 propertySimulated Supercell DftMoS₂Studied MaterialExpand
