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• W2106701182 endingPage "6068" @default.
• W2106701182 startingPage "6068" @default.
• W2106701182 abstract "Evolution of electronic properties and the nature of bonding of the 4d-transition metal silicides (ZrSi, NbSi, MoSi and PdSi) are discussed, revealing interesting trends in the transition metal–silicon interactions across the period. The electronic properties of select transition metal silicide diatomics have been determined by anion photoelectron imaging spectroscopy and theoretical methods. The electron binding energy spectra and photoelectron angular distributions obtained by 2.33 eV (532 nm) photons have revealed the distinct features of these diatomics. The theoretical calculations were performed at the density functional theory (DFT) level using the unrestricted B3LYP hybrid functional and at the ab initio unrestricted coupled cluster singles and doubles (triplets) (UCCSD(T)) methods to assign the ground electronic states of the neutral and anionic diatomics. The excited electronic states were calculated by the DFT (TD-DFT)/UB3LYP method. We have observed that the valence molecular orbital configuration of the ZrSi and NbSi anions are significantly different from that of the MoSi and PdSi anions. By combining our experimental and theoretical results, we report that the composition of the highest occupied molecular orbitals shift from a majority of transition metal s- and d-orbital contribution in ZrSi and NbSi, to mainly silicon p-orbital contribution for MoSi and PdSi. We expect these observed atomic scale transition metal–silicon interactions to be of increasing importance with the miniaturization of devices approaching the sub-nanometer size regime." @default.
• W2106701182 created "2016-06-24" @default.
• W2106701182 creator A5014190447 @default.
• W2106701182 creator A5019796256 @default.
• W2106701182 creator A5045516150 @default.
• W2106701182 creator A5085496870 @default.
• W2106701182 date "2013-01-01" @default.
• W2106701182 modified "2023-09-27" @default.
• W2106701182 title "Probing the valence orbitals of transition metal–silicon diatomic anions: ZrSi, NbSi, MoSi, PdSi and WSi" @default.
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