arXiv subjects

Changlong Liu

Publications and source records attributed to Changlong Liu.

5 recordsLinked to original sources

arXiv2025

A Method to Decipher "Genome" from Interatomic Cohesion in the Exploration for a "Central Dogma" Replacement in Material Science

In the ball-stick model, interatomic cohesions are considered "sticks". But enormous details and features of the "sticks" are usually oversimplified as indexed quantities or equivocated as geometry characteristics. These indexed quantities or geometry characteristics not only limit the explanatory capability to a few chemical/physical aspects but also eliminate generativity for expected resemblance. And these limitations can be related to the information loss during the conversion. Herein, inspired by the central dogma, a framework is introduced to compact interatomic cohesions into a detailed residue-by-residue "genome" with matched encoding/decoding tools. The framework fuses the quantum mechanical aspects, auto feature extraction, nanostructures and/or simulations, and generative models. As a proof of concept, the realization introduced in this work adopted bosonic/fermionic features, an autoencoder with image recognition processes, Density Functional Theory simulations, and a thiolate-protected gold nanocluster dataset. After repetitive modeling, validating, and analysis based on 26,528 simulated interatomic images, the interatomic cohesion can be almost losslessly encoded into an 8-value-genome, and the genome encoder-decoder pair is also obtained. The model is then automatically extended into a generative model which converts any arbitrary 8-value-genome to a bond image.

cond-mat.mes-hall↗

arXiv2024

Room temperature Si:S barrier infrared detector with broadband response up to 4.4μm

Mid-infrared spectrum is a critical tool for chemical analysis, industrial inspection, environment, and other fields due to its rich chemical bond information. However, the complicated growth or fabrication procedures of existing mid-infrared sensitive materials hinder the large-scale production and utilization of mid-infrared detectors. To address this issue, we developed Si:S barrier detectors employing sulfur doped silicon and a sophisticated band barrier design. Since the transport of dark current and photo current is separated, the barrier design effectively suppresses the dark current while allowing the photo current to leverage gain mechanisms, thereby substantially improving signal-to-noise ratio. As a result, the detector exhibits an infrared response range covering from 1.12 to 4.4μm with a peak at 3.3μm, excluding its intrinsic response in visible range. Its peak quantum efficiency surpasses that of the best mid-infrared silicon-based detector reported to date by an order of magnitude, reaching 2% at room temperature. The peak detectivity at 90K is 1.4E11 Jones @1.4V and decreases to 4.4E9 Jones @1.4V, 210K, comparable to the typical III-V and IV-VI photodetectors at one thousandth fabrication cost. Leveraging the well-established silicon-based manufacturing process, this device holds promise for large-scale production at a reduced price, offering a cost-effective solution for future mid-infrared detection.

physics.app-ph↗

arXiv2023

Functional Group Induced Transformations in Stacking and Electron Structure in Mo2CTx/NiS Heterostructures

The two-dimensional transition metal carbide/nitride family (MXenes) has garnered significant attention due to their highly customizable surface functional groups. Leveraging modern material science techniques, the customizability of MXenes can be enhanced further through the construction of associated heterostructures. As indicated by recent research, the Mo2CTx/NiS heterostructure has emerged as a promising candidate exhibiting superior physical and chemical application potential. The geometrical structure of Mo2CTx/NiS heterostructure is modeled and 6 possible configurations are validated by Density Functional Theory simulations. The variation in functional groups leads to structural changes in Mo2CTx/NiS interfaces, primarily attributed to the competition between van der Waals and covalent interactions. The presence of different functional groups results in significant band fluctuations near the Fermi level for Ni and Mo atoms, influencing the role of atoms and electron's ability to escape near the interface. This, in turn, modulates the strength of covalent interactions at the MXenes/NiS interface and alters the ease of dissociation of the MXenes/NiS complex. Notably, the Mo2CO2/NiS(P6_3/mmc) heterostructure exhibits polymorphism, signifying that two atomic arrangements can stabilize the structure. The transition process between these polymorphs is also simulated, further indicating the modulation of the electronic level of properties by a sliding operation.

cond-mat.mes-hall↗

arXiv2021

Exploration of the Doping Effect in the Thiolate-protected Gold Nanoclusters: DFT Simulations of H2S-nanoalloy Complexes

The atomically precise method has become an important technique to adjust the core of thiolate-protected gold nanoclusters to improve physical and chemical properties. But the doping effect on the structural stability has not been systematically summarized. In this work, the H2S-nanoalloy molecules with different doping metal atoms has been investigated to elucidate the impact of the dopant on the structures. With DFT simulation results, the zinc group atoms as dopants may be influenced by surrounded gold atoms and the binding of the thiolate units are enhanced. The simulated zinc group data when combined to the gold group and plantinum group data can be summarized in the perspective of balance between the ligand-core binding and core cohesive energies. Most of dopants drive the modeled nanoclusters away from the balance especially when the metal atom replaced the gold atom in gold-sulfur bindings. But when cores of the nanoclusters are dominated by gold atoms, the dopants may achieve "saturation" such that the balance in the doped clusters may be corrected. This work provide a simple profile to understand the internal shift of the structure introduced by the atomically precise method.

cond-mat.mes-hall↗

arXiv2016

Highly Catalytic Nanodots with Renal Clearance for Radiation Protection

Ionizing radiation (gamma and x-ray) is widely used in industry and medicine, but it can also pose a significant hazardous effect on health and induce cancer, physical deformity and even death, due to DNA damages and invasion of free radicals. There is therefore an urgent unmet demand in designing highly efficient radioprotectants with synergetic integration of effective renal clearance and low toxicity. In this study, we designed ultrasmall (sub-5 nm) highly catalytically active and cysteine-protected MoS2 dots as radioprotectants and investigated their application in protection against ionizing radiation. In vivo preclinical studies showed that the surviving fraction of MoS2-treated mice can appreciably increase to up to 79 % when they were exposed to high-energy ionizing radiation. Furthermore, MoS2 dots can contribute in cleaning up the accumulated free radicals within the body, repairing DNA damages and recovering all vital chemical and biochemical indicators, suggesting their unique role as free radical scavengers. MoS2 dots showed rapid and efficient urinary excretion with more than 80 % injected dose (I.D.) eliminated from the body after 24 hours due to their ultrasmall hydrodynamic size and did not cause any noticeable toxic responses up to 30 days.

physics.bio-ph↗