Experimental and theoretical gas phase electronic structure study of tetrakis(dimethylamino) complexes of Ti(IV) and Hf(IV)

Shayesteh, PayamLund University,Lunds universitet,Synkrotronljusfysik,Fysiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Synchrotron Radiation Research,Department of Physics,Departments at LTH,Faculty of Engineering, LTH (author)

The gas phase electronic structure of two transition metal alkylamino complexes, M(N(CH3)2)4, where M = Ti, Hf, was studied using photoelectron spectroscopy and density functional theory (DFT). These studies are a first step for predicting atomic layer and chemical vapor deposition reactions on surfaces, which are common applications of these molecules. The valence photoemission spectra of these two complexes were collected with 50 and 150 eV photon energies. Comparison of calculated ionization energies and our experiments yielded good agreement. Analysis of calculated molecular orbitals provides insight into the π-donation interaction between the lone pair of electrons on the amino ligands and the empty metal orbitals. In addition to the valence structure, the core level photoemission spectra were analyzed. The π-interaction was found to influence core level ionization energies. Vibrational structure in the C 1s spectra are reported with insight from DFT calculations. The comprehensive experimental and theoretical characterization of the electronic structure of these complexes provide a robust foundation to progress to detailed spectroscopic studies of the interactions between these molecules and surfaces.

Tsyshevsky, RomanUniversity of Maryland (author)
Urpelainen, SamuliLund University,Lunds universitet,MAX IV-laboratoriet,MAX IV Laboratory(Swepub:lu)maxl-sua (author)
Rochet, FrançoisParis-Sorbonne University,Synchrotron SOLEIL (author)
Bournel, FabriceParis-Sorbonne University,Synchrotron SOLEIL (author)
Gallet, Jean JaquesParis-Sorbonne University,Synchrotron SOLEIL (author)
Kuklja, Maija M.University of Maryland (author)
Schnadt, JoachimLund University,Lunds universitet,NanoLund: Centre for Nanoscience,Annan verksamhet, LTH,Lunds Tekniska Högskola,Synkrotronljusfysik,Fysiska institutionen,Institutioner vid LTH,Other operations, LTH,Faculty of Engineering, LTH,Synchrotron Radiation Research,Department of Physics,Departments at LTH,Faculty of Engineering, LTH(Swepub:lu)slju-jst (author)
Head, Ashley R.Brookhaven National Laboratory(Swepub:lu)slju-alh (author)
SynkrotronljusfysikFysiska institutionen (creator_code:org_t)

In:Journal of Electron Spectroscopy and Related Phenomena: Elsevier BV234, s. 80-850368-2048

By the author/editor: Shayesteh, Payam; Tsyshevsky, Roma ...; Urpelainen, Samu ...; Rochet, François; Bournel, Fabrice; Gallet, Jean Jaq ...; show more...; Kuklja, Maija M.; Schnadt, Joachim; Head, Ashley R.; show less...

About the subject

NATURAL SCIENCES: NATURAL SCIENCES; and Physical Science ...; and Atom and Molecul ...

NATURAL SCIENCES: NATURAL SCIENCES; and Chemical Science ...; and Theoretical Chem ...

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