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Albrecht-Schönzart, Thomas

Publications and source records attributed to Albrecht-Schönzart, Thomas.

4 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Center For Actinide Science and Technology (CAST)

CAST encompassed 17 senior researchers in its first funding cycle and added two additional theorists briefly in the final two years. Approximately 37 graduate students and post-doctoral associates were supported by CAST. Within the 19 senior researchers there were changes in composition since the center was first funded. One researcher left associated with a move to another university. Two were phased out because they did not meet the expectations of CAST in terms of research performance. These decisions were always made in consultation with our External Advisory Committee (EAC) and DOE management. In fact, the phasing out of the two PI’s was suggested first by the EAC. Two new researchers were also brought in response to feedback at our midterm review where it was suggested that we needed increased theory support in CAST. No further changes were implemented since then, and CAST researchers thought that stability and optimal productivity was achieved.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Computational Investigation of the Bonding in [(η 5 –Cp′) 3 (η 1 –Cp′)M] 1– (M = Pu, U, Ce)

Despite the similar ionic radii for Ce 3+ , U 3+ , and Pu 3+ , [(η 5 –Cp′) 3 (η 1 –Cp′)Ce] 1– (Cp′ = C 5 H 4 SiMe 3 , 1-Ce) displays a significantly longer η 1 –Cp′ distance in the solid state compared to the U 3+ and Pu 3+ analogues. To better understand this observation, a theoretical investigation was undertaken to examine the differences in bonding between the actinides 1-Pu and 1-U and how they compare with 1-Ce. The results show that although the bonding is largely ionic and dominated by ligand (2p)–metal (6d/5d) interactions, the polarization of 5f orbitals plays a significant role for 1-Pu and 1-U compared to the 4f-orbitals of 1-Ce. The lack of Ce(4f) interactions is compensated for by increased participation of the Ce(5d) orbitals relative to the actinide 6d orbitals, particularly for the σ-bound η 1 –Cp′ ligand. Furthermore, the use of multiple theoretical approaches including topological, localization, and energy decomposition approaches shows that 1-Pu and 1-U are very similar in covalent character compared to 1-Ce, though the composition and energy of the different interactions suggest that 1-U presents the strongest overall interactions.

Actinides↗