iThe changes in the electronic structure and nature of the chemical bonds due to the ordering of the intercalated atoms inside the van der Waals gap were observed for the first time.
The comparison of the specifics of the guest-host chemical bonding in the materials with (Fe TiSe) and without (Fe TiTe) ordering of the iron atoms was performed. For this purpose the electronic structure of the materials were studied using X-ray photoelectron spectroscopy, X-ray absorption spectroscopy, resonant X-ray photoelectron spectroscopy, and theoretical calculations (total density of states, partial density of states, and multiplet calculations). For the iron-intercalated TiTe compound iron-chalcogen bonds are formed, whereas the formation of iron-iron bonds is most typical for the iron-intercalated TiSe compound. This leads to an increase in the lifetime of electrons on the titanium atoms and does not allow the formation of atomic chains of intercalated metal.
The electronic structures of V-intercalated
TiSe2 and
substitutionally doped dichalcogenides Ti1–x
V
x
Se2 have been studied
using soft X-ray photoelectron, resonant photoelectron, and absorption
spectroscopies. In the case of the substitution of Ti by V, the formation
of coherently oriented structural fragments VSe2 and TiSe2 is observed and a small charge transfer between these fragments
is found. Intercalation of the V atoms into TiSe2 leads
to charge transfer from the V atoms to the Ti atoms with the formation
of covalent complexes Ti–Se3–V–Se3–Ti.
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