Journal of Chemical Physics最新文献_第9页

Chitosan-doped graphene oxide complementary memristor enabling 1T1R gate selector for sustainable electronics. 壳聚糖掺杂氧化石墨烯互补忆阻器，实现可持续电子器件的1T1R栅极选择器。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2025-08-28 DOI: 10.1063/5.0290436

Yanmei Sun, Rui Liu, Zekai Zhang

{"title":"Chitosan-doped graphene oxide complementary memristor enabling 1T1R gate selector for sustainable electronics.","authors":"Yanmei Sun, Rui Liu, Zekai Zhang","doi":"10.1063/5.0290436","DOIUrl":"https://doi.org/10.1063/5.0290436","url":null,"abstract":"Memristors are promising for next-generation non-volatile memory and neuromorphic computing due to resistive switching (RS) behavior. Here, we demonstrate a chitosan-doped graphene oxide memristor with complementary RS, high stability, and repeatability. Voltage sweeps (±6 V) reveal RS with SET (0.9, -0.7 V) and RESET (2.25, -2 V) transitions, achieving an ON/OFF ratio of ∼104. The device maintains consistent complementary resistive switching over 2000 cycles, confirming non-volatile memory functionality. Statistical analysis shows SET/RESET distributions centered at 0.97 V/2.1 V (positive bias) and -1.1 V/-2.3 V (negative bias), indicating reliable switching. Pulse studies (3-5.5 V) reveal dynamic current responses linked to oxygen vacancy-based conductive filaments (CFs). A mechanistic model attributes RS to Vo migration and CF growth/dissolution between electrodes, with HRS1/HRS2 showing polarity-dependent asymmetry. In addition, a 1T1R unit integrating the memristor with a ZnO transistor enables gate-tunable memory operations and selector-free control. This work advances bio-organic memristors for high-density storage and neuromorphic systems.","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":"163 8","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144955362","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Tunable interfacial thermal conductance in graphene/germanene van der Waals heterostructure using an optimized interlayer potential. 基于优化层间电位的石墨烯/锗烯范德华异质结构界面热导可调。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2025-08-28 DOI: 10.1063/5.0290888

Sapta Sindhu Paul Chowdhury, Sourav Thapliyal, Bheema Lingam Chittari, Santosh Mogurampelly

{"title":"Tunable interfacial thermal conductance in graphene/germanene van der Waals heterostructure using an optimized interlayer potential.","authors":"Sapta Sindhu Paul Chowdhury, Sourav Thapliyal, Bheema Lingam Chittari, Santosh Mogurampelly","doi":"10.1063/5.0290888","DOIUrl":"https://doi.org/10.1063/5.0290888","url":null,"abstract":"Accurately modeling interfacial thermal transport in van der Waals heterostructures is challenging due to the limited availability of interlayer interaction potentials. We develop a pairwise interlayer potential for graphene/germanene van der Waals heterostructures using the binding energy obtained from ab initio density functional theory calculations and use it to calculate the interfacial thermal conductivity. Our calculations reveal that the interfacial thermal conductivity shows superior tunability with external strain. The phonon density of states calculations show a blueshift in the phonon spectra with an applied compressive strain in the direction of heat flow, increasing the interfacial thermal conductance (ITC) to ∼136% of the unstrained value. In contrast, a tensile strain is found to cause an opposite effect, reducing the conductance to ∼70% of the unstrained value. Moreover, due to increased availability of phonons for heat transfer, both temperature and interaction strength are found to correlate positively with the ITC for both directions of heat flow.","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":"163 8","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144955375","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Constrained nuclear-electronic orbital method for periodic density functional theory: Application to H2 chemisorption on Si(001) surfaces. 周期密度泛函理论的约束核电子轨道法：在Si（001）表面H2化学吸附中的应用。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2025-08-28 DOI: 10.1063/5.0278375

Songrui Liu, Jianhang Xu, Yosuke Kanai

引用次数: 0

Directed light emission from monolayers on 2D materials via optical interferences. 光干涉下二维材料单分子层的定向光发射。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2025-08-28 DOI: 10.1063/5.0279864

P Trofimov, S Juergensen, A Dewambrechies Fernández, K I Bolotin, S Reich, H Seiler

{"title":"Directed light emission from monolayers on 2D materials via optical interferences.","authors":"P Trofimov, S Juergensen, A Dewambrechies Fernández, K I Bolotin, S Reich, H Seiler","doi":"10.1063/5.0279864","DOIUrl":"https://doi.org/10.1063/5.0279864","url":null,"abstract":"Two-dimensional materials provide a rich platform to explore phenomena such as emerging electronic and excitonic states, strong light-matter coupling, and new optoelectronic device concepts. The optical response of monolayers is entangled with the substrate on which they are grown or deposited on, often a two-dimensional material itself. Understanding how the properties of the two-dimensional monolayers can be tuned via the substrate is therefore essential. Here we employ angle-resolved reflectivity and photoluminescence spectroscopy on highly ordered molecular monolayers on hexagonal boron nitride (hBN) to systematically investigate the angle-dependent optical response as a function of the thickness of the hBN flake. We observe that light reflection and emission occur in a strongly directed fashion and that the direction of light reflection and emission is dictated by the hBN flake thickness. Transfer matrix simulations reproduce the experimental data and show that optical interference effects in hBN are at the origin of the angle-dependent optical properties. While our study focuses on molecular monolayers on hBN, our findings are expected to be general and relevant for any 2D material placed on top of a substrate given the ubiquitous presence of optical interferences. Our findings demonstrate the need to carefully choose substrate parameters for a given experimental geometry but also highlight opportunities in applications such as lighting technology, where the direction of light emission can be controlled via substrate thickness.","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":"163 8","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144955702","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Impact of network architecture on the exciton dynamics in an open quantum battery. 开放式量子电池中网络结构对激子动力学的影响。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2025-08-28 DOI: 10.1063/5.0279627

Zohreh Khodadad, Seena Samimi, Gabriel Hanna

引用次数: 0

High-precision quantum dynamics of He2 over the b 3Πg-c 3Σg+ electronic subspace by including non-adiabatic, relativistic, and QED corrections and couplings. He2在b 3Πg-c 3Σg+电子子空间上的高精度量子动力学，包括非绝热、相对论和QED修正和耦合。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2025-08-28 DOI: 10.1063/5.0288277

Balázs Rácsai, Péter Jeszenszki, Ádám Margócsy, Edit Mátyus

引用次数: 0

Dynamic signature of the thermodynamic transition in a novel mean field system. 一种新型平均场系统热力学转变的动态特征。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2025-08-28 DOI: 10.1063/5.0283034

Ehtesham Anwar, Ujjwal Kumar Nandi, Palak Patel, Sanket Kumawat, Sarika Maitra Bhattacharyya

{"title":"Dynamic signature of the thermodynamic transition in a novel mean field system.","authors":"Ehtesham Anwar, Ujjwal Kumar Nandi, Palak Patel, Sanket Kumawat, Sarika Maitra Bhattacharyya","doi":"10.1063/5.0283034","DOIUrl":"https://doi.org/10.1063/5.0283034","url":null,"abstract":"Understanding the connection between thermodynamics and dynamics in glass-forming liquids remains a central challenge in condensed matter physics. In this study, we investigate a novel model system that enables a continuous crossover from a standard three dimensional liquid to a fully connected mean field like system by introducing pseudo neighbors. These pseudo neighbors enhance the effective connectivity of the system without altering its local structure. While their presence slows down the dynamics, they influence thermodynamic properties even more significantly. In particular, the configurational entropy obtained via thermodynamic integration vanishes at a temperature much higher than the temperature where the dynamics begin to slow down, leading to a clear breakdown of the Adam-Gibbs relation. To uncover a possible dynamical signature of this thermodynamic transition, we analyze bond breakage dynamics. Unlike real-real bonds, which decay similarly in both the parent Kob-Andersen model and its mean field variant, real-pseudo bonds exhibit long lived, persistent behavior with strong temperature dependence. These bonds do not fully decay over time, leading to a finite saturation value of the bond breakage correlation function. Remarkably, we show that the number of surviving pseudo bonds can be analytically estimated and correlates directly with the thermodynamic transition temperature TK. We propose a phenomenological relation between TK and the number of surviving pseudo-bonds, establishing a novel link between thermodynamic and dynamic observables. Our results suggest that these persistent pseudo bonds serve as a robust dynamical signature of the thermodynamic transition, and the system might have properties analogous to those of randomly bonded ultrastable glasses.","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":"163 8","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144955781","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Intersystem crossing in the molecular channel of ammonia photodissociation manipulated by an external laser field. 外激光场作用下氨光解分子通道的系统间交叉。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2025-08-28 DOI: 10.1063/5.0284970

Chris Avanessian

{"title":"Intersystem crossing in the molecular channel of ammonia photodissociation manipulated by an external laser field.","authors":"Chris Avanessian","doi":"10.1063/5.0284970","DOIUrl":"https://doi.org/10.1063/5.0284970","url":null,"abstract":"Conical intersections (CIs) play an important role in photochemistry, allowing for ultrafast radiationless decay in processes such as photodissociation. In addition to these natural CIs, an external electric field can create light-induced conical intersections (LICIs), as the dipole-field interaction shifts the coupled potential energy surfaces. This work explores the effect of LICIs on the minor molecular (NH + H2) channel of ammonia photodissociation, building on prior work that studied the major radical (NH2 + H) channel. The molecular channel can involve intersystem crossing to the low-lying triplet state. A Floquet Hamiltonian was used to simulate the dynamics of ammonia photodissociation in the presence of an external laser field. A total of 230 000 quasi-classical trajectory surface-hopping calculations were performed with SHARC using recently reported diabatic potential energy matrices, dipole matrices, and spin-orbit coupling matrices, which were fitted using neural networks. With the field off, 0.04% of trajectories with a total energy of 8.4 eV yielded triplet NH. With an electric field strength of 0.02 Ha/ea0, over 0.3% of trajectories yielded triplet NH (an eightfold increase), and this value was even larger for higher field strengths.","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":"163 8","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144955790","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Ionization-driven collapse of xenon and argon foams in superfluid helium droplets. 超流氦液滴中氙和氩泡沫的电离驱动坍缩。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2025-08-28 DOI: 10.1063/5.0286151

Andrew Clifford, Marisol Trejo, Jie Zhang, Xinyu Li, Lan Xue, Wei Kong

{"title":"Ionization-driven collapse of xenon and argon foams in superfluid helium droplets.","authors":"Andrew Clifford, Marisol Trejo, Jie Zhang, Xinyu Li, Lan Xue, Wei Kong","doi":"10.1063/5.0286151","DOIUrl":"https://doi.org/10.1063/5.0286151","url":null,"abstract":"The electron diffraction studies of neutral and ionic rare gas clusters formed within superfluid helium droplets reveal several notable findings. Under various doping conditions and droplet sizes ranging from 104 to 106 helium atoms, both neutral argon and xenon clusters can exhibit foam-like structures, in which helium atoms reside between rare gas atoms and inhibit the formation of a fully bound structure. Under comparable doping conditions and droplet sizes, argon clusters exhibit even fewer bound structures, best described by more dispersed distributions compared to xenon clusters. Under low doping conditions-despite differences in droplet sizes (104 vs 106 helium atoms per droplet)-argon clusters yield broad, Gaussian distance distributions. Moreover, increasing the doping pressure while maintaining the same droplet conditions promotes the formation of more tightly bound clusters, with a greater contribution from the van der Waals distance in the overall pair-distance distributions. Finally, electron impact ionization of both rare gas clusters triggers a collapse of the foam-like structures, resulting in clusters that are most accurately described by a single dominant interatomic distance.","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":"163 8","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144955798","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Nuclear quantum and H/D isotope effects on hydrogen-bond symmetrization in lithium hydroxide crystals at high pressure. 核量子和H/D同位素对高压氢氧化锂晶体氢键对称的影响。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2025-08-28 DOI: 10.1063/5.0276067

Hikaru Tanaka, Kazuaki Kuwahata, Masanori Tachikawa, Taro Udagawa

{"title":"Nuclear quantum and H/D isotope effects on hydrogen-bond symmetrization in lithium hydroxide crystals at high pressure.","authors":"Hikaru Tanaka, Kazuaki Kuwahata, Masanori Tachikawa, Taro Udagawa","doi":"10.1063/5.0276067","DOIUrl":"https://doi.org/10.1063/5.0276067","url":null,"abstract":"Molecular crystals with hydrogen bonds undergo a phase transition and symmetrization of the hydrogen-bond network at high pressures. Lithium hydroxide (LiOH) also undergoes a similar phenomenon; however, the pressure at which it occurs remains unclear. This study employed the path integral molecular dynamics (PIMD) and static density functional theory calculations to investigate hydrogen-bond symmetrization in LiOH crystals at high pressures. The nuclear quantum effects centralized the protons and significantly lowered the pressure required for hydrogen-bond symmetrization (∼500 GPa in PIMD, compared with the 1200 GPa recorded in the static density functional theory calculations). Furthermore, the pressure required for symmetrization in the deuterated system [PIMD(D)] was higher than that required in the nondeuterated system [PIMD(H)]. This indicated that the H/D isotope effect significantly affects the hydrogen-bond symmetrization. These results demonstrate that nuclear quantum and isotope effects significantly affect hydrogen-bond symmetrization in LiOH under extreme conditions.","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":"163 8","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144955844","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0