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

Shayesteh, Payam (author)
Lund 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
Tsyshevsky, Roman (author)
University of Maryland
Urpelainen, Samuli (author)
Lund University,Lunds universitet,MAX IV-laboratoriet,MAX IV Laboratory
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Rochet, François (author)
Paris-Sorbonne University,Synchrotron SOLEIL
Bournel, Fabrice (author)
Paris-Sorbonne University,Synchrotron SOLEIL
Gallet, Jean Jaques (author)
Paris-Sorbonne University,Synchrotron SOLEIL
Kuklja, Maija M. (author)
University of Maryland
Schnadt, Joachim (author)
Lund 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
Head, Ashley R. (author)
Brookhaven National Laboratory
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 (creator_code:org_t)
Elsevier BV, 2019
2019
English 6 s.
In: Journal of Electron Spectroscopy and Related Phenomena. - : Elsevier BV. - 0368-2048. ; 234, s. 80-85
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  • Journal article (peer-reviewed)
Abstract Subject headings
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  • 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.

Subject headings

NATURVETENSKAP  -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
NATURAL SCIENCES  -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
NATURVETENSKAP  -- Kemi -- Teoretisk kemi (hsv//swe)
NATURAL SCIENCES  -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)

Keyword

Atomic layer deposition precursor
Chemical vapor deposition precursor
Density functional theory
Photoelectron spectroscopy
TDMAHf
TDMAT

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