Probing into the isomers and bonding natures of PuC6
Source abstract
Abstract
Abstract Isomers, bonding characters and spectra of the PuC6 were investigated with DFT and ab initio calculations. A fan-type structure with septet spin multiplicity was found to have the lowest energy through extensive structure research. The energy orders of low-lying isomers were assessed with different DFT functionals and CCSD (T). The main ionic natures of Pu-C bonds derived from electrostatic interaction were revealed by QTAIM. Meanwhile, the quantum-exchange correlation from the directly orbital overlaps of Pu and C also play a significant role in stabilizing. IR and UV-vis spectra were simulated to provide spectra information for the structural identification of PuC6 in future experiments.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Advanced Chemical Physics Studies · Rare-earth and actinide compounds · Radioactive element chemistry and processing
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (46)
Show source-provided references
1. Materials challenges for advanced nuclear energy systems
2. Fuels for advanced nuclear energy systems10.1557/mrs2009.11 ↗
3. Infrared spectra and quantum chemical calculations of the uranium carbide molecules UC and CUC with triple bonds10.1021/ja102475t ↗
4. Infrared spectra and quantum chemical calculations of the uranium-carbon molecules UC, CUC, UCH, and U(CC)210.1063/1.3602325 ↗
5. Infrared spectra and electronic structure calculations for the NUN(NN)1-5 and NU(NN)1-6 complexes in solid argon10.1021/ic401857u ↗
6. Infrared spectra and electronic structure calculations for NN complexes with U, UN, and NUN in solid argon, neon, and nitrogen10.1021/jp501637j ↗
7. Thorium and uranium carbide cluster cations in the gas phase:similarities and differences between thorium and uranium10.1021/ic401058b ↗
8. Theoretical study of actinide monocarbides (ThC, UC, PuC, and AmC)10.1063/1.4972812 ↗
9. On the molecular structure of uranium dicarbide: T-shape versus linear isomers10.1021/jp210300y ↗
10. Theoretical study of the structure and bonding in ThC2 and UC210.1021/jp210190m ↗
11. A systematic theoretical study of UC6: structure, bonding nature, and spectroscopy10.1021/acs.inorgchem.7b01871 ↗
12. Theoretical study of the Pu and Am dicarbide molecules10.1007/s11224-012-0075-2 ↗
13. Molecular structure and bonding in plutonium carbides: a theoretical study of PuC310.1021/acs.jpca.6b00543 ↗
14. Theoretical study of Pu and Am tetracarbide molecules10.1002/qua.24628 ↗
15. Stochastic search for isomers on a quantum mechanical surface10.1002/jcc.10407 ↗
16. Planar tetracoordinate carbon atoms centered in bare four-membered rings of late transition metals10.1021/ic060802g ↗
17. Low ionization potentials of binuclear superalkali B2Li1110.1063/1.3254835 ↗
18. Density-functional exchange-energy approximation with correct asymptotic-behavior10.1103/PhysRevA.38.3098 ↗
19. Density-functional approximation for the correlation energy of the inhomogeneous electron gas10.1103/PhysRevB.33.8822 ↗
20. Valence basis sets for relativistic energy-consistent small-core actinide pseudopotentials10.1063/1.1521431 ↗
21. Segmented contraction scheme for small-core actinide pseudopotential basis sets10.1016/j.theochem.2003.12.015 ↗
22. Fully optimized contracted Gaussian basis sets for atoms Li to Kr10.1063/1.463096 ↗
23. Molecular density functional calculations in the regular relativistic approximation: method, application to coinage metal diatomics,hydrides, fluorides and chlorides, and comparison with first-order relativistic calculations10.1063/1.476576 ↗
24. All-Electron scalar relativistic basis sets for the actinides10.1021/ct100736b ↗
25. All-electron scalar relativistic basis sets for third-row transition metal atoms10.1021/ct800047t ↗
26. Density-functional thermochemistry. III. The role of exact exchange10.1063/1.464913 ↗
27. Zhao · Theor. Chem. Acc. · 2008 · 120 · 21510.1007/s00214-007-0310-x ↗
28. Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids10.1103/PhysRevLett.91.146401 ↗
29. Semiempirical hybrid density functional with perturbative second-order correlation10.1063/1.2148954 ↗
30. A 5th-order perturbation comparison of electron correlation theories10.1016/S0009-2614(89)87395-6 ↗
31. Prediction of bond dissociation energies/heats of formation for diatomic transition metal compounds: CCSD(T) works10.1021/acs.jctc.6b00971 ↗
32. The ORCA program system
33. ADF2013.01; SCM
34. Keith · 2017
35. A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)10.1016/j.cplett.2004.06.011 ↗
36. Natural transition orbitals10.1063/1.1558471 ↗
37. Overlap populations, bond orders and valences for ‘fuzzy’ atoms10.1016/j.cplett.2003.11.048 ↗
38. Molecular structure of ́ uranium carbides: isomers of UC310.1063/1.4795237 ↗
39. Bader · 1990
40. Interacting quantum atoms: a correlated energy decomposition scheme based on the quantum theory of atoms in molecules10.1021/ct0501093 ↗
41. Aqueous complexes for efficient size-based separation of americium from curium10.1021/ic500244p ↗
42. Bonding study on the chemical separation of Am(III) from Eu(III) by S , N , and O donor ligands by means of all-electron ZORA-DFT calculation10.1021/acs.inorgchem.5b01204 ↗
43. Correlation between Am(III)/Eu(III) selectivity and covalency in metal–chalcogen bonds using density functional calculations10.1007/s10967-017-5683-2 ↗
44. Defect-induced strong localization of uranium dicarbide on the graphene surface10.1039/C4CP02240H ↗
45. Adsorption of 5f-electron atoms (Th-Cm) on graphene surface: an all-electron ZORA-DFT study10.1016/j.jcis.2017.08.015 ↗
46. Strong interaction between 5f-electron atoms (Th-Cm) and point-defect graphene10.1016/j.ssi.2018.08.017 ↗