On the electronic structure and chemical bonding of titanium tetraauride: TiAu4 and TiAu4−

- Structural and electronic properties of TiAu4−/0 are studied with PES and DFT methods.
- PES spectra of TiAu4− show a large energy gap suggesting the neutral TiAu4 is stable.
- TiAu4− is found to have a slightly distorted tetrahedral structure.
- The closed shell neutral TiAu4 has perfect Td symmetry.
- Chemical bonding analyses suggest that the AuTi bonds have multiple bond characters.