Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session Z02: Nanomaterials and ApplicationsRecordings Available
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Chair: Betul Pamuk, Cornell University Room: McCormick Place W-175C |
Friday, March 18, 2022 11:30AM - 11:42AM |
Z02.00001: Permeability and Selectivity of Silicon-Passivated Graphene Nanopores Jonan-Rohi S Plueger Graphene has the appearance of an atomically thin filter, but it has been shown to be highly impermeable by even single atoms in its perfect form. Selective permeability can be achieved by introducing multivacancy defects. Recent experiments used silicon atoms to stabilize large multivacancies, fabricating “silicon-passivated graphene nanopores”. In this work, we investigated the permeability and selectivity of the defect V10-Si4 (10 carbon vacancies, 4 silicon atoms), using density-functional theory to calculate energy barriers for the transport of atoms and molecules through the center of the defect. We found a transport mechanism for lithium ions (barrier: 1.35 eV) and determined that H2 would pass through (barrier: 1.51 eV) while other molecules that may be created during H2 formation, like CO, would not. The energy barriers are high enough that transport of lithium ions and H2 will only occur at 200-300 °C temperatures. |
Friday, March 18, 2022 11:42AM - 11:54AM |
Z02.00002: Characterization of phosphorus clusters via multiple quantum solid state NMR Mesopotamia Nowotarski Nonclassical growth pathways have significant potential for development of materials with tunable functional complexity, however they remain mostly elusive to control due in significant part to the intrinsic difficulty of characterizing the highly dynamic structural evolution of prenucleation clusters. To firmly identify the structure of prenucleation clusters, solid-state NMR can be utilized to analyze various time points in nonclassical growth pathways via sample vitrification at < 100 K. We present 31P NMR spin counting studies of both powdered and vitrified phosphate containing samples, for which we have extracted the minimum number of dipolar coupled spins via the creation of multiple quantum coherence orders. Depending on sample and experimental conditions, intramolecular and intermolecular coherent spins can be probed. These quantitative measurements of 31P nuclei clustering in vitrified solutions provides a novel basis for the structural analysis of various nonclassical growth pathways. |
Friday, March 18, 2022 11:54AM - 12:06PM |
Z02.00003: Controllable Synthesis of Metal Halide Perovskites Nano Arrays: Structure, Optical Properties, and Cathodoluminescence Navadeep Shrivastava, Tamela L Morre, Jeniyah L Scaife, Gibin George, Zhiping Luo Perovskites are conventionally represented by a general empirical formula ABX3, containing a large family of materials. Along with their leading potential applications in opto-electronics and photovoltaics, perovskites hold the promise in the area of photodetection by converting stimuli into optical/electrical signals. Lead halide perovskite nanocrystals have shown remarkable properties for emission applications in the metal-metal halide family. Herein, we report a room-temperature-based synthesis of colloidal (i) CsPbI3 prepared in N,N-dimethylformamide (DMF), and dimethyl sulfoxide (DMSO); (ii) carboxylic group oleic acid ligand-assisted synthesis of CsPbI3; and (iii) hydrothermal synthesis in DMF/DMSO and oleic acid. These nano colloids have uniform sizes less than 50 nm in diameter, supported by powder X-ray diffraction and transmission electron microscopy. These nano colloids show optical properties, including composition-tunable emission spectra over a spectral region of 400–620 nm, with a stoke-shift of 30 nm, depending upon the synthesis methods, and hence crystal phases and size distributions. The crystal phases were tuned from tetragonal to orthorhombic to cubic, when solvent and temperature were changed. Further, pre-mixed solutions of the above three methods were used in anode aluminum oxide (AAO) templates to prepare 1D nanowires of various diametric sizes ranging from 20 nm to 200 nm under vacuum. These prepared nanowires were compared with the previous methods. The aligned nanowires in AAO are designed to enhance the detection performance of a CsPbI3 detector for ionizing radiation detections. |
Friday, March 18, 2022 12:06PM - 12:18PM |
Z02.00004: Computation-informed optimization of Ni(PyC)2 functionalization for noble gas separations Nickolas Gantzler, Cory M Simon, Alexander Robinson, Min-Bum Kim, Maxwell W Terban, Sanjit Ghose, Robert E Dinnebier, Arthur H York, Davide Tiana, Praveen K Thallapally Metal-organic frameworks (MOFs) are promising nanoporous materials for the adsorptive capture and separation of noble gases at room temperature. Among the numerous MOFs synthesized and tested for noble gas separations, Ni(PyC)2 (PyC = pyridine-4-carboxylate) exhibits the highest xenon/krypton selectivity at room temperature. Like lead-optimization in drug discovery, here we aim to tune the chemistry of Ni(PyC)2, by appending a functional group to the PyC ligand, to maximize its Xe/Kr selectivity. To guide experiments in the laboratory, we virtually screen Ni(PyC-X)2 (X=functional group) structures for noble gas separations by (i) constructing a library of Ni(PyC-X)2 crystal structure models then (ii) using molecular simulations to predict noble gas (Xe, Kr, Ar) adsorption and selectivity in each. The virtual screening predicts several Ni(PyC-X)2 structures to exhibit a higher Xe/Kr, Xe/Ar, and Kr/Ar selectivity than the parent Ni(PyC)2 MOF, with Ni(PyC-m-NH2)2 among them. In the laboratory, we synthesize Ni(PyC-m-NH2)2, determine its crystal structure by powder X-ray diffraction, and measure its Xe, Kr, and Ar adsorption isotherms (298 K). In agreement with our molecular simulations, the Xe/Kr, Xe/Ar, and Kr/Ar selectivities of Ni(PyC-m-NH2)2 exceed those of the parent Ni(PyC)2. Particularly, Ni(PyC-m-NH2)2 exhibits a Xe/Kr selectivity of 20, compared to 17 for Ni(PyC)2. According to the molecular models, backed by expreimental results, Ni(PyC-m-NH2)2 presents well-defined binding pockets tailored for Xe and organized along its one-dimensional channels. In addition to discovering the new, performant Ni(PyC-m-NH2)2 MOF for noble gas separations, our study illustrates the computation-informed optimization of the chemistry of a "lead" MOF to target a specific adsorbate. |
Friday, March 18, 2022 12:18PM - 12:30PM |
Z02.00005: Characterization of weak and strong dot-to-dot interaction in electronically coupled double quantum dots Arindam Chakraborty, Nicole Spanedda, Shivangi Nangia This work presents the computation investigation of the dot-to-dot electronic coupling in quantum dots molecules by calculating and analyzing their photoelectron spectra. |
Friday, March 18, 2022 12:30PM - 12:42PM |
Z02.00006: Stability of single-atom promoted MoS2 quantum dots: diffusion and incorporation of noble metals by first principles. José Israel Paez Ornelas, Jonathan Guerrero-Sánchez, Doanld H. Galván, Hector Noe Fernández-Escamilla In this work, we describe -at the atomic level- the adsorption, diffusion, and incorporation mechanisms of single atom noble metals: Ru, Rh, and Pd to form promoted MoS2 triangular structures. The presented models are consistent with the experimentally observed morphologies -Mo(10-10) and S(-1010) terminations- in which the MoS2 system stabilizes under sulfiding conditions. Our results show that for both terminations, the adatoms adsorb on a hollow site over the basal plane; however, a lateral four-fold configuration with the S atoms over the edge has the lowest energy configuration. Two diffusion trajectories showing the energy barriers are presented for each termination, starting from the basal plane toward the lateral site. We have employed the surface formation energy (SFE) formalism to analyze the stability of the incorporations considering exchanges between adatoms and one Mo atom at the center, lateral edge, and tip against the lateral adsorption. For all the models, the lateral adsorption corresponds with the model with lower SFE. Upon varying the chemical potential limits, the analysis unveils that for Mo poor conditions, the incorporation is favored only in the lateral site but depends on the adatom's size. |
Friday, March 18, 2022 12:42PM - 12:54PM |
Z02.00007: Understanding the formation of metal-molecule junction at the atomistic limit via conductance measurement Biswajit Pabi, Debayan Mondal, Priya Mahadevan, Atindra N Pal Single molecular junction offers an atomic scale laboratory to control and manipulate the quantum electronic transport. However, formation of metal-molecule junction is not straightforward and requires significant attention. Employing two isomers of bipyridine, 4, 4′ bipyridine and 2, 2′ bipyridine between gold electrodes, here, we investigate the formation of a metal-molecule bond by studying charge transport through single molecular junctions using a mechanically controlled break junction technique at ambient condition. While both molecules form molecular junctions during the breaking process, closing traces show the formation of molecular junctions unambiguously for 4, 4′ bipyridine via a conductance jump from the tunneling regime, referred as ‘jump to molecular contact’, being absent for 2, 2′ bipyridine. Through statistical analysis of the experimental data, along with molecular dynamics and first-principles calculations, we provide a microscopic origin behind the formation and evolution of molecular junction. Our findings reveal that contact formation is greatly influenced by both the structure of the molecular backbone and the evolution of the junction during breaking or making process, providing an important insights for using a single molecule in an electronic device. |
Friday, March 18, 2022 12:54PM - 1:06PM |
Z02.00008: Sulfide base Silver, Copper, and Cadmium nanoparticles optical and structural characteristics Ali Fatemi, Mahmood Ghoranneviss Chemical colloidal solutions based on water as a green solvent were employed for the synthesis of PVA/CdS, PVA/CuS and, PVA/Ag2S nanocomposites. The presence of PVA acted as a capping agent and was used for polymer stabilizing. Then morphological studies followed by XRD and AFM revealed monolithic and small size nanoparticles (NPs) in the range 20-27 nm. Uv-Vis absorption spectra of samples showed decreasing absorption from NIR to visible region amount except CuS that had a minimum around 550 nm. The bandgap of samples measured using absorption data was around 2-2.5 (eV). Nonlinear optical properties including nonlinear refractive index n2 and nonlinear absorption coefficient β of synthesized NPs measured by Z-scan technique under 632.8 nm wavelength He-Ne CW laser. PVA/ Ag2S nanoparticles displayed reverse saturable absorbance (RSA) and self-defocusing while PVA/CdS and PVA/CdS displayed saturable absorbance and self-focusing behavior under the same condition. Concerning other similar researches, this work covered more vast types of nanoparticles and obtained and compared the differences and possible applications for each NPs. |
Friday, March 18, 2022 1:06PM - 1:18PM |
Z02.00009: Synergistic effects of multi-ions in metal oxides to boost up water splitting Chanseok Kim The development of new highly effective catalysts for electrochemical energy conversion is a major challenge in tackling climate change. Water splitting for hydrogen production is an environmentally friendly process that provides a renewable, clean, and sustainable energy resource, but particularly the slow process of oxygen evolution reaction (OER) limits overall efficiency. Metal oxide catalysts are emerging as a good candidate for improving OER due to the advantages such as excellent performance, cost effectivity, and versatile coordination. However, when two or more various metal elements are mixed in a metal oxide, their synergetic effects on OER are not well studied on an atomic level. Here, we explore various methods to dramatically improve sluggish OER through synergistic studies of DFT calculations, electrochemical measurements, and in situ X-ray spectroscopy. By examining the atomic-level interactions between two or more metal elements with different properties, we will discuss various methods to reduce the problematic barrier of the rate-limiting step and maximize the reaction rate in OER. |
Friday, March 18, 2022 1:18PM - 1:30PM |
Z02.00010: Electric Field-Induced Many-Body Interactions in 2D Materials Mohammad Reza Karimpour Two-dimensional (2D) materials underpin many modern applications such as energy storage devices and foldable electronics. The assembly of such nanostructures is mainly governed by long-range van der Waals (vdW) interactions. It has been shown that the inherent many-body character of these interactions can lead to substantial changes in interaction ranges and scaling laws in nanomaterials [Ambrosetti et al., Science 351 (2016)]. |
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