Microscopic origin of Ti–Ti pairing

Determine whether preferential occupation of Ti–Ti bonding states is the microscopic origin of the short Ti–Ti pairs in the reconstructed Ti₃C₂ networks.

Background

Charge-density and electron-localization analyses show charge redistribution toward Ti and enhanced localization at the short Ti–Ti contacts. These results support local rebonding but do not resolve whether Ti–Ti bonding states are preferentially occupied. Electronic-structure analyses capable of directly establishing the relevant orbital or state occupations are therefore needed.

References

Preferential occupation of Ti–Ti bonding states is a possible microscopic explanation but is not established by the present charge and ELF analyses alone.

— Bond-Switching Reconstruction in Bare Ti3C2 MXene  (2610.11062 - Lin, 8 Oct 2026) in Section “Local rebonding”