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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Selectivity in gas–liquid interactions: Molecular beam scattering of CD 4 and ND 3 from an aqueous flat liquid jet

The dynamics of polar and nonpolar molecules colliding with an aqueous surface are characterized by scattering molecular beams of deuterated methane and ammonia, CD 4 and ND 3 (E i = 28.9 and 30.3 kJ mol −1 , respectively), from a flat liquid jet of cold salty water (8 m LiBr, 230 K). Translational energy distributions of scattered species collected as a function of collision geometry probe both impulsive scattering (IS) and thermal desorption (TD) mechanisms. Here, we find that CD 4 scattering is dominated by IS and exhibits a super-specular angular distribution. The fraction of TD scattering events is notably smaller for cold salty water than for dodecane, consistent with a higher free energy of solvation for CD 4 in the water jet. In contrast, no scattering signal is seen for ND 3 from the water jet, a result attributed to the high solubility and efficient protonation of ND 3 in liquid water. The IS channel for CD 4 was analyzed using a soft-sphere model, yielding a higher internal energy (E int ) and lower effective surface mass (m eff ) than was seen for Ne/water; the higher value of E int is attributed to rotational excitation of the scattered CD 4 . These findings demonstrate that the outcomes of a gas–liquid collision—scattering trajectory, surface adherence, and energy transfer—are directed at the molecular level by both the gaseous scatterer and liquid surface.

Foreman, Madison M. [University of California, Ber↗
DOE OSTI2021

The achievement of the T e,div feedback control by CD 4 seeding on EAST

A multi-function divertor feedback control system has been built on Experimental Advanced Superconducting Tokamak (EAST) to treat the divertor heat load issue. With the real-time data of the Langmuir probes and the impurity seeding, the divertor electron temperature (T e,div ) is well controlled to achieve the partial detachment phase. The first trial of the CD 4 seeding for the T e,div reduction has been achieved on EAST long-pulse discharge. In the seeding phase, the T e,div was maintained close to 5 eV, and the surface temperature of the target plate (T surface,div ) had a reduction of about 150° C. The plasma stored energy had a reduction in the control phase, so it is necessary to find a way to keep the good plasma confinement in the next step. The CD 4 injection also mitigated the low hybrid wave coupling rate in some degree. The big volume of the CD 4 injection lifted the Greenwald density fraction from ~0.4 to ~0.7, which made the SOL into high recycling state. As a result, most of the injected carbon particles were in the high ionized state, and with the lower of the T e,div , the tungsten line emission was suppressed obviously.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Colloidal synthesis and charge carrier dynamics of Cs 4 Cd 1-x Cu x Sb 2 Cl 12 (0 ≤ x ≤ 1) layered double perovskite nanocrystals

The toxicity and instability of lead-based metal halide perovskites are the two main obstacles that prevent perovskite materials from implementation in applications. Recently, layered double perovskites (LDPs) emerge as a new family of perovskite materials which provide a new route to solve these problems by lead-component replacement and reduction of crystal structure dimensionality. However, LDP nanocrystals (NCs) have been rarely studied, limiting the further property exploration and application realization. In this work, we report the colloidal synthesis of a series of Cs 4 Cd 1-x Cu x Sb 2 Cl 12 (0 ≤ x ≤ 1) LDP NCs by tuning the stoichiometry of metal precursors. The composition-structure-property relationships of the resulting LDP NCs are studied through materials characterizations, density functional theory calculations, and transient-absorption spectroscopy. In addition, we demonstrate that high-performance high-speed photodetectors can be fabricated using the colloidal LDP NCs through solution-processing. This work premises further expansion of such LDP-based materials for both fundamental studies and application integrations.

25 ENERGY STORAGE↗
DOE OSTI2020

σ‐Aromaticity‐Induced Stabilization of Heterometallic Supertetrahedral Clusters [Zn 6 Ge 16 ] 4− and [Cd 6 Ge 16 ] 4−

Abstract In this work, the largest heterometallic supertetrahedral clusters, [Zn 6 Ge 16 ] 4− and [Cd 6 Ge 16 ] 4− , were directly self‐assembled through highly‐charged [Ge 4 ] 4− units and transition metal cations, in which 3‐center–2‐electron σ bonding in Ge 2 Zn or Ge 2 Cd triangles plays a vital role in the stabilization of the whole structure. The cluster structures have an open framework with a large central cavity of diameter 4.6 Å for Zn and 5.0 Å for Cd, respectively. Time‐dependent HRESI‐MS spectra show that the larger clusters grow from smaller components with a single [Ge 4 ] 4− and ZnMes 2 units. Calculations performed at the DFT level indicate a very large HOMO–LUMO energy gap in [M 6 Ge 16 ] 4− (2.22 eV), suggesting high kinetic stability that may offer opportunities in materials science. These observations offer a new strategy for the assembly of heterometallic clusters with high symmetry.

Xu, Hong‐Lei↗
DOE OSTI2020

σ-Aromaticity-Induced Stabilization of Heterometallic Supertetrahedral Clusters [Zn 6 Ge 16 ] 4– and [Cd 6 Ge 16 ] 4–

Here, the largest heterometallic supertetrahedral clusters, [Zn 6 Ge 16 ] 4– and [Cd 6 Ge 16 ] 4– , were directly self-assembled through highly-charged [Ge 4 ] 4– units and transition metal cations, in which 3-center–2-electron σ bonding in Ge 2 Zn or Ge 2 Cd triangles plays a vital role in the stabilization of the whole structure. The cluster structures have an open framework with a large central cavity of diameter 4.6 Å for Zn and 5.0 Å for Cd, respectively. Time-dependent HRESI-MS spectra show that the larger clusters grow from smaller components with a single [Ge 4 ] 4– and ZnMes 2 units. Calculations performed at the DFT level indicate a very large HOMO–LUMO energy gap in [M 6 Ge 16 ] 4– (2.22 eV), suggesting high kinetic stability that may offer opportunities in materials science. These observations offer a new strategy for the assembly of heterometallic clusters with high symmetry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Activation of methane by U + studied by guided ion beam tandem mass spectrometry and quantum chemistry

Reaction pathways of all products formed in the U + + CH 4 (CD 4 ) reaction were explored as a function of kinetic energy using guided ion beam tandem mass spectrometry and quantum chemical calculations. UH + , UC + , UCH + , UCH 2 + , and UCH 3 + (and their perdeuterated analogues) are formed in endothermic reactions. In both systems, the UCH 2 + (UCD 2 + ) dehydrogenated product was the dominant product in the low-energy region, whereas the UH + (UD + ) hydride product became predominant at high energies. The kinetic energy behavior of the various products is consistent with a common intermediate of H–U + –CH 3 (D–U + –CD 3 ). Here, the kinetic energy dependence of all product cross sections was modeled to obtain experimental bond dissociation energies at 0 K (in eV): D 0 (U + –H) = 2.42 ± 0.10, D 0 (U + –C) = 3.95 ± 0.12, D 0 (U + –CH) = 4.91 ± 0.09, D 0 (U + –CH 2 ) = 4.11 ± 0.04, and D 0 (U + –CH 3 ) = 2.41 ± 0.09. Quantum chemical calculations using the UCCSD(T) and UB3LYP approaches with the cc-pwCVXZ-PP basis set with MDF-60 pseudopotential for U + and the aug-cc-pCVXZ and aug-cc-pVXZ (X = T, Q) basis set for carbon and hydrogen, respectively, validate the experimental bond dissociation energies and outline the potential energy surface for all reactions observed. In addition, spin–orbit corrections of the bond energies for all products were calculated at a CASSCF-CASPT2-RASSI level.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

3D printed water-stable Cd-doped Cs 4 MnBi 2 Cl 12 /polylactic acid perovskite/polymer composites for high-flux X-ray scintillation

Stable and efficient X-ray scintillators are crucial for medical diagnostics, industrial, and defense applications. However, conventional scintillator technologies face a trade-off between stability, optimal performance, and sustainability. Herein, we introduce 3D-printed Cs 4 MnBi 2 Cl 12 (Pero1) and Cs 4 Cd 0.68 Mn 0.32 Bi 2 Cl 12 (Pero2) perovskite microcrystals embedded within a polylactic acid (PLA) polymer composite as X-ray scintillators, combining efficiency, stability, and sustainability. The orange luminescent perovskite powder phosphors exhibited poor water stability, which was successfully addressed through incorporation into PLA via filament extrusion and fused deposition modeling (FDM) 3D printing. The resulting composite films demonstrated remarkable water stability while maintaining uniform orange emission throughout the polymer matrix, as confirmed by 3D topography scanning and X-ray fluorescence mapping. Structural characterization revealed minimal chemical interaction between the perovskite and PLA matrix, with the composites retaining their crystalline properties. The PLA-Pero2 composite exhibited superior optical properties, with a photoluminescence quantum yield of 47%, nearly 17 times higher than that of PLA-Pero1 (2.8%), attributed to the effective suppression of non-radiative decay pathways through Cd 2+ doping. Under hard X-ray irradiation at synchrotron beamlines, both composites exhibited excellent radioluminescence, with emission peaks at 605 nm, a linear response across a wide X-ray flux range, and remarkable radiation stability, showing less than 3% intensity degradation after 600 seconds of continuous high-dose exposure. The PLA-Pero2 composite achieved a spatial resolution of 5 line pairs per millimeter and a contrast ratio of 0.255. These performance metrics, combined with the polymer's biodegradability and scalability through additive manufacturing, position PLA-based composites as a more sustainable alternative to conventional petroleum-based polymer scintillators for next-generation medical imaging, radiation monitoring, and industrial radiography applications.

3D Printing↗
DOE OSTI2020

Materials Data on Cd(AsO4)4 by Materials Project

Cd(AsO4)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Cd(AsO4)4 ribbon oriented in the (1, 0, 0) direction. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.23–2.34 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one CdO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cd and one As atom. In the second O site, O is bonded in a single-bond geometry to one As atom. In the third O site, O is bonded in a single-bond geometry to one As atom. In the fourth O site, O is bonded in a single-bond geometry to one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cd and one As atom. In the sixth O site, O is bonded in a single-bond geometry to one As atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Cd and one As atom. In the eighth O site, O is bonded in a single-bond geometry to one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(HN2)4 by Materials Project

Cd(N2H)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six N+0.75- atoms to form corner-sharing CdN6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Cd–N bond distances ranging from 2.36–2.44 Å. In the second Cd2+ site, Cd2+ is bonded to six N+0.75- atoms to form a mixture of edge and corner-sharing CdN6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Cd–N bond distances ranging from 2.32–2.48 Å. There are sixteen inequivalent N+0.75- sites. In the first N+0.75- site, N+0.75- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N+0.75- site, N+0.75- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N+0.75- site, N+0.75- is bonded in a linear geometry to two N+0.75- atoms. There is one shorter (1.17 Å) and one longer (1.20 Å) N–N bond length. In the fourth N+0.75- site, N+0.75- is bonded in a bent 120 degrees geometry to one Cd2+ and one N+0.75- atom. The N–N bond length is 1.19 Å. In the fifth N+0.75- site, N+0.75- is bonded in a single-bond geometry to one N+0.75- atom. The N–N bond length is 1.17 Å. In the sixth N+0.75- site, N+0.75- is bonded in a linear geometry to two N+0.75- atoms. There is one shorter (1.18 Å) and one longer (1.19 Å) N–N bond length. In the seventh N+0.75- site, N+0.75- is bonded in a bent 120 degrees geometry to one Cd2+ and one N+0.75- atom. The N–N bond length is 1.19 Å. In the eighth N+0.75- site, N+0.75- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one N+0.75- atom. In the ninth N+0.75- site, N+0.75- is bonded in a single-bond geometry to one N+0.75- atom. In the tenth N+0.75- site, N+0.75- is bonded in a bent 120 degrees geometry to one Cd2+ and one N+0.75- atom. In the eleventh N+0.75- site, N+0.75- is bonded in a linear geometry to two N+0.75- atoms. In the twelfth N+0.75- site, N+0.75- is bonded in a linear geometry to two N+0.75- atoms. The N–N bond length is 1.21 Å. In the thirteenth N+0.75- site, N+0.75- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one N+0.75- atom. In the fourteenth N+0.75- site, N+0.75- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fifteenth N+0.75- site, N+0.75- is bonded in a trigonal planar geometry to two Cd2+ and one N+0.75- atom. In the sixteenth N+0.75- site, N+0.75- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Synthesis and structural characterization of the new Zintl phases Ba 3 Cd 2 P 4 and Ba 2 Cd 2 P 3 . Rare example of small gap semiconducting behavior with negative thermopower within the range 300 K-700 K

The new Zintl phases Ba 3 Cd 2 P 4 and Ba 2 Cd 2 P 3 have been synthesized using Pb flux, which allowed for the growth of 4-5 mm large crystals. The structures were determined utilizing single-crystal X-ray diffraction methods. Both compounds crystalize in the monoclinic crystal system (space group C2/m (No. 12)) and their structures are closely related. The structure of Ba 3 Cd 2 P 4 can be seen as being comprised of divalent Ba atoms and conjoined CdP 4 tetrahedra in the form of [Cd 2 P 4 ] 6- layers. Within the layers, homoatomic P–P bonds are present, which if cleaved, leave two infinite [CdP 3 ] 7- chains running along the crystallographic b-axis. The other structure, that of Ba 2 Cd 2 P 3 , can be rationalized as also having divalent Ba atoms and conjoined CdP4 tetrahedra in the form of [Cd 2 P 3 ] 6- layers. These layers, again, can be visualized as chains that run down the crystallographic b-axis, which are further connected by P-P dimers. Electronic band structure calculations show that each structure has an optimal number of valence electrons, and therefore conform to the Zintl-Klemm concept. Accordingly, the two compounds can be considered small band gap semiconductors, with band gaps of ca. 0.1 eV and 0.6 eV for Ba3Cd2P4 and Ba 2 Cd 2 P 3 , respectively. Electrical resistivity measurements show that Ba3Cd2P4 displays a large resistivity value at room temperature and an experimental band gap of ca. 0.05 eV, which fits reasonably well with the theoretical predictions. Thermopower measurements show that throughout the temperature range 300 K-700 K, Ba 3 Cd 2 P 4 displays a negative Seebeck coefficient. Here, the extremum value of -84 μV is reached at 630 K, suggestive of an n-type semiconductor, a rarity among Zintl phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1997

Thermal Conductivity of Zn(sub 4-x)Cd (sub x)Sb(sub 3) Solid Solutions

B-Zn(sub 4-x)Cd(sub x)Sb(sub 3) was recently identified at the Jet Propulsion Laboratory as a new high performance p-type thermoelectric material with a maximum dimensionless thermoelectric figure of merit ZT of 1.4 at a temperature of 673K.

Thermal Conductivity thermoelectric material↗
DOE OSTI2020

Materials Data on Cd(IN)4 by Materials Project

CdI4(N2)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of eight ammonia molecules and two CdI4 ribbons oriented in the (1, 0, 1) direction. In each CdI4 ribbon, Cd2+ is bonded in a linear geometry to two equivalent I1- atoms. Both Cd–I bond lengths are 2.75 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Cd2+ and one I1- atom. The I–I bond length is 3.36 Å. In the second I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Sequential Infiltration Synthesis of Cadmium Sulfide Discrete Atom Clusters

Abstract Exposure of soft material templates to alternating volatile chemical precursors can produce inorganic deposition within the permeable template (e.g. a polymer thin film) in a process akin to atomic layer deposition (ALD). While such sequential infiltration synthesis (SIS) processes have now been demonstrated for many metal oxides, we report an SIS process for a transition metal sulfide – CdS. Gas phase dimethyl cadmium and hydrogen sulfide precursors infiltrated into poly(4‐vinylpyridine) thin films result in the 3D‐nucleation of clusters consistent with a cubane‐type Cd 4 S 4 core that are variably terminated with methyl, thiol and hydroxy capping ligands. First principles models and simulation of few‐atom Cd‐based clusters are consistent with electronic and vibrational spectroscopy and grazing‐incidence total X‐ray scattering measurements of 3D‐cluster‐arrays synthesized at 80 °C. The direct synthesis of few‐atom transition metal sulfide clusters within polymer thin films will provide a versatile new route to precision architectures for light‐absorbing materials including solar energy harvesting and conversion applications.

Jayaweera, Nuwanthaka P. [Material Science Divisio↗
DOE OSTI2025

Sequential Infiltration Synthesis of Cadmium Sulfide Discrete Atom Clusters

Exposure of soft material templates to alternating volatile chemical precursors can produce inorganic deposition within the permeable template (e.g. a polymer thin film) in a process akin to atomic layer deposition (ALD). While such sequential infiltration synthesis (SIS) processes have now been demonstrated for many metal oxides, we report an SIS process for a transition metal sulfide – CdS. Gas phase dimethyl cadmium and hydrogen sulfide precursors infiltrated into poly(4-vinylpyridine) thin films result in the 3D-nucleation of clusters consistent with a cubane-type Cd 4 S 4 core that are variably terminated with methyl, thiol and hydroxy capping ligands. First principles models and simulation of few-atom Cd-based clusters are consistent with electronic and vibrational spectroscopy and grazing-incidence total X-ray scattering measurements of 3D-cluster-arrays synthesized at 80 °C. The direct synthesis of few-atom transition metal sulfide clusters within polymer thin films will provide a versatile new route to precision architectures for light-absorbing materials including solar energy harvesting and conversion applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Extreme Transverse Magnetoresistance in TiZn 16

Extreme magnetoresistance (XMR) is a phenomenon characterized by an increase in resistance by factors of 10 4 –10 7 % when a magnetic field is applied. This phenomenon is found in a number of semimetals such as WTe 2 , PtSn 4 , Cd 3 As 2 , and LaSb. The origin of XMR is still hotly debated, possibly with different materials having different (or multiple) explanations. Extreme transverse magnetoresistance of up to 8000% at 14 T and 1.8 K is measured in TiZn 16 , a semimetal with a multitude of bands crossing the Fermi energy, akin to PtSn 4 . The magnetoresistance is suppressed when the magnetic field is rotated to be parallel to the applied current, similar to PtSn 4 and PdSn 4 . The resistance of TiZn 16 follows Kohler's rule, but displays different behavior under an applied transverse field and under a longitudinal magnetic field, suggesting distinct electrical phases. Also present are Shubnikov-de Haas and de Haas-van Alphen oscillations with a transverse magnetic field up to 43 T, showing that despite an insulator-like temperature-resistance curve, charge carriers are still present. This positions TiZn 16 as an interesting addition to the investigation of XMR materials as a multi-band metal with complex Fermi surface geometries.

extreme magnetoresistance↗
DOE OSTI2024

Molecular beam scattering from flat jets of liquid dodecane and water

Abstract Molecular beam experiments in which gas molecules are scattered from liquids provide detailed, microscopic perspectives on the gas–liquid interface. Extending these methods to volatile liquids while maintaining the ability to measure product energy and angular distributions presents a significant challenge. The incorporation of flat liquid jets into molecular beam scattering experiments in our laboratory has allowed us to demonstrate their utility in uncovering dynamics in this complex chemical environment. Here, we summarize recent work on the evaporation and scattering of Ne, CD 4 , ND 3 , and D 2 O from a dodecane flat liquid jet and present first results on the evaporation and scattering of Ar from a cold salty water jet. In the evaporation experiments, Maxwell–Boltzmann flux distributions with a cos θ angular distribution are observed. Scattering experiments reveal both impulsive scattering (IS) and trapping followed by thermal desorption (TD). Super‐specular scattering is observed for all four species scattered from dodecane and is attributed to anisotropic momentum transfer to the liquid surface. In the IS channel, rotational excitation of the polyatomic scatterers is a significant energy sink, and these species accommodate more readily on the dodecane surface compared to Ne. Our preliminary results on cold salty water jets suggest that Ar atoms undergo some vapor‐phase collisions when evaporating from the liquid surface. Initial scattering experiments characterize the mechanisms of Ar interacting with an aqueous jet, allowing for comparison to dodecane systems. Key Points Molecular beam scattering from flat liquid jets is a powerful technique to elucidate mechanistic detail at the gas–liquid interface. Previous dodecane scattering experiments have uncovered angularly‐resolved thermal desorption fractions and energy transfer at the interface for several small molecule scatterers. Preliminary results on scattering from cold salty water reveal mechanisms of interaction between argon and an aqueous jet.

Yang, Walt↗
DOE OSTI2026

Probing the Mechanism of Cadmium Sulfide Cluster Nucleation and Growth via Sequential Infiltration Synthesis

Few-atom metal chalcogenide clusters may be realized through the sequential infiltration of metal–organic precursors in polymer films. However, the underlying nucleation and growth mechanisms that allow for cluster synthesis with near atomic-scale precision are not fully resolved. The kinetics of the sequential infiltration synthesis (SIS) method that control the nucleation and growth mechanisms of primarily Cd 4 S 4 -core clusters within a poly­(4-vinylpyridine) (P4VP) matrix are probed with in situ UV–visible absorbance spectroscopy. Density functional theory (DFT) calculations that allow simulation of the optical properties of cluster fragments further reveal the thermodynamics that guide cluster growth within the P4VP matrix. Here, we conclude that a reactive capture mechanism for cluster nucleation and growth is dominant, although transient dimethyl cadmium adduction to the polymer backbone may contribute to cluster nucleation under shorter metal–organic purge process conditions. Grazing incidence X-ray diffraction (GI-XRD) and X-ray absorption spectroscopy (XAS) analyses further corroborate the cluster size and atom connectivity throughout the stepwise synthesis.

Jayaweera, Nuwanthaka P. [Argonne National Laborat↗