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Chinese Journal of Chemical Physics
Journal Prestige (SJR): 0.24  Citation Impact (citeScore): 1 Number of Followers: 1  Hybrid journal (It can contain Open Access articles)ISSN (Print) 1674-0068 - ISSN (Online) 2327-2244 Published by AIP  [28 journals]
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- Surface synergistic protections on red phosphorus anode material by
poly(3,4-ethylenedioxythiophene) coating and electrolyte strategy in
sodium ion batteries-
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Authors: Yong-chao Liu, Qiu-jie Wu, Long-jun Wu, Yi Sun, Xin Liang, Hong-fa Xiang
Abstract: Chinese Journal of Chemical Physics, Volume 36, Issue 1, Page 85-93, February 2023.
Red phosphorus has attracted more attention as a promising sodium storage material due to its ultra-high theoretical capacity and suitable sodiation potential. However, the low intrinsic electrical conductivity and large volume change of pristine red phosphorus lead to high polarization and fast capacity fading during cycling. Herein, surface synergistic protections on red phosphorus composite are successfully proposed by conductive poly(3,4-ethylenedioxythiophene) (PEDOT) coating and electrolyte strategy. Nanoscale red phosphorus is confined in porous carbon skeleton and the outside is packaged by PEDOT coating via in-situ polymerization. Porous carbon provides rich pathways for rapid Na+ diffusion and empty spaces accommodate the volume expansion of red phosphorus, PEDOT coating isolates the direct contact between electrolyte and active materials to form a stable solid electrolyte interphase. In addition, the reformulated electrolyte with 3 wt% SbF3 additives can stabilize the electrode surface and thus enhance the electrochemical performance, especially cycling stability and rate capability (433 mA·h·g−1 at high current density of 10 A/g).
Citation: Chinese Journal of Chemical Physics
PubDate: 2023-03-21T03:56:18Z
DOI: 10.1063/1674-0068/cjcp2104066
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- Rovibronic spectrum of PbS in 19520–22900 cm−1
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Authors: Yini Chen, Ben Chen, Jinping Yin, Hailing Wang
Abstract: Chinese Journal of Chemical Physics, Volume 36, Issue 1, Page 35-40, February 2023.
The rovibronic spectrum of PbS in the range of 19520−22900 cm−1 are investigated using the laser ablation-laser induced fluorescence method. The spectra in this range are assigned as the transitions of A-X and B-X according to the spectral analyzation. The upper electronic state of the transition in the range of 19520−22900 cm−1 is analyzed and discussed, and it is concluded that the upper state, A, is a mixture of [math] and [math] states, the [math] state is in domination. The spectrum in the range of 22025−22900 cm−1 is assigned as the [math] transition. The molecular constants of these two transitions are derived from the observed spectra. The Frank-Condon factors (FCFs) of these two transitions are also calculated using the RKR/LEVEL method. All the results are compared with the reported theoretical and experimental results, showing that the A state is a mixing state which is in consistent with Balasubramanian's relativistic configuration interaction calculation result. And our calculated FCFs are in agreement with our recorded spectra.
Citation: Chinese Journal of Chemical Physics
PubDate: 2023-03-21T03:56:17Z
DOI: 10.1063/1674-0068/cjcp2201008
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- Atomistic mechanisms for catalytic transformations of NO to NH3, N2O, and
N2 by Pd-
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Authors: Peiping Yu, Yu Wu, Hao Yang, Miao Xie, William A. Goddard, Tao Cheng
Abstract: Chinese Journal of Chemical Physics, Volume 36, Issue 1, Page 94-102, February 2023.
The industrial pollutant NO is a potential threat to the environment and to human health. Thus, selective catalytic reduction of NO into harmless N2, NH3, and/or N2O gas is of great interest. Among many catalysts, metal Pd has been demonstrated to be most efficient for selectivity of reducing NO to N2. However, the reduction mechanism of NO on Pd, especially the route of N−N bond formation, remains unclear, impeding the development of new, improved catalysts. We report here the elementary reaction steps in the reaction pathway of reducing NO to NH3, N2O, and N2, based on density functional theory (DFT)-based quantum mechanics calculations. We show that the formation of N2O proceeds through an Eley-Rideal (E−R) reaction pathway that couples one adsorbed NO* with one non−adsorbed NO from the solvent or gas phase. This reaction requires high NO* surface coverage, leading first to the formation of the trans-(NO)2* intermediate with a low N−N coupling barrier (0.58 eV). Notably, trans-(NO)2* will continue to react with NO in the solvent to form N2O, that has not been reported. With the consumption of NO and the formation of N2O* in the solvent, the Langmuir-Hinshelwood (L-H) mechanism will dominate at this time, and N2O* will be reduced by hydrogenation at a low chemical barrier (0.42 eV) to form N2. In contrast, NH3 is completely formed by the L-H reaction, which has a higher chemical barrier (0.87 eV). Our predicted E-R reaction has not previously been reported, but it explains some existing experimental observations. In addition, we examine how catalyst activity might be improved by doping a single metal atom (M) at the NO* adsorption site to form M/Pd and show its influence on the barrier for forming the N−N bond to provide control over the product distribution.
Citation: Chinese Journal of Chemical Physics
PubDate: 2023-03-21T03:56:17Z
DOI: 10.1063/1674-0068/cjcp2109153
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- Chinese Abstracts
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Abstract: Chinese Journal of Chemical Physics, Volume 36, Issue 1, Page i-iii, February 2023.
Citation: Chinese Journal of Chemical Physics
PubDate: 2023-03-21T03:56:16Z
DOI: 10.1063/1674-0068/36/01/cabs
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- Concurrently increasing specific energy and suppressing self-discharge of
electrochemical capacitors by complexing carbon nanotubes with redox
active units-containing charged copolymers-
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Authors: Guang-shuai Mo, Kang-kang Ge, Guang-ming Liu
Abstract: Chinese Journal of Chemical Physics, Volume 36, Issue 1, Page 103-112, February 2023.
Specific energy and self-discharge are two important performances of electrochemical capacitors. In this work, we have fabricated the composite electrodes by complexing the negatively charged carboxylated multi-walled carbon nanotubes (cMWCNT) with the redox active units-containing positively charged random copolymers. 2,2,6,6-Tetramethylpiperidinyl-N-oxyl and viologen are employed as model redox active units to exemplify the strategy of the concurrent increase of specific energy and suppression of self-discharge of a two-electrode device. The slower hydrogen and oxygen evolution reactions compared with the reactions of the redox active units lead to an increased electrolyte decomposition window, thereby giving rise to an increase in specific energy. On the other hand, the complexation between the cMWCNT and the copolymers suppresses both the redox shuttling and the cross-diffusion of the redox active units-containing polymer chains, leading to an improved performance of self-discharge. Based on the complexation between carbon nanotubes and redox active units-containing charged copolymers, this work provides a convenient and universal strategy to concurrently increase specific energy and suppress self-discharge of electrochemical capacitors.
Citation: Chinese Journal of Chemical Physics
PubDate: 2023-03-21T03:56:16Z
DOI: 10.1063/1674-0068/cjcp2104068
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- Rotationally resolved spectrum of the A2 A″-X2 A″ [math] band
of 1-indanyl radical-
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Authors: Chunting Yu, Zengjun Xiao, Wangyou Chu, Qiang Zhang, Yang Chen, Dongfeng Zhao
Abstract: Chinese Journal of Chemical Physics, Volume 36, Issue 1, Page 9-14, February 2023.
The rotationally resolved spectrum of the A2 A″-X2 A″ [math] band of jet-cooled 1-indanyl near 473 nm is recorded by laser induced fluorescence with a spectral resolution of ~0.014 cm−1. Accurate spectroscopic constants for both A2A″ and X2 A″ states of 1-indanyl are determined from rotational analysis of the experimental spectrum. These indicative spectroscopic parameters are applied to test the calculated structure of 1-indanyl. The calculations show good agreements with the experimental data. Based on the computational molecular orbitals and spin densities for 1-indanyl, the delocalization of unpaired pπ electron that stabilizes the 1-indanyl radical is discussed.
Citation: Chinese Journal of Chemical Physics
PubDate: 2023-03-21T03:56:12Z
DOI: 10.1063/1674-0068/cjcp2203047
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- Semi-Empirical model to retrieve finite temperature terahertz absorption
spectra using Morse potential-
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Authors: Huifang Ma, Yanzhao Yang, Heng Jing, Wanshun Jiang, Wenyue Guo, Hao Ren
Abstract: Chinese Journal of Chemical Physics, Volume 36, Issue 1, Page 15-24, February 2023.
Terahertz (THz) absorption is a fingerprint property of materials, due to the underlying low-frequency vibration/phonon modes being strongly dependent on the chemical constitutions and microscopic structures. The low excitation energies (0.414−41.4 meV) are related to two intrinsic properties of THz vibrations: the potential energy surfaces (PESs) are shallow, and the vibrationally excited states are usually populated via thermal fluctuations. The shallow PESs make the vibrations usually anharmonic, leading to redshifted vibrational excited state absorption; combined with considerable vibrational excited states population, characteristic THz signals are usually redshifted and congested with varying degrees at different temperatures. Combining existing experimental THz spectra at low temperatures, first principles vibration analysis, and the Morse potential, we developed a semi-empirical model to evaluate the anharmonicity of the low-frequency modes. The model was benchmarked with purine molecular crystal to generate THz spectra at different temperatures, the results were consistent with experiments. The good agreement suggests this model would facilitate the application of THz spectroscopy in molecular crystal characterization.
Citation: Chinese Journal of Chemical Physics
PubDate: 2023-03-21T03:56:08Z
DOI: 10.1063/1674-0068/cjcp2202032
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- Crystallographic groups prediction from chemical composition via deep
learning-
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Authors: Da-yong Wang, Hai-feng Lv, Xiao-jun Wu
Abstract: Chinese Journal of Chemical Physics, Volume 36, Issue 1, Page 66-74, February 2023.
Crystallographic group is an important character to describe the crystal structure, but it is difficult to identify the crystallographic group of crystal when only chemical composition is given. Here, we present a machine-learning method to predict the crystallographic group of crystal structure from its chemical formula. 34528 stable compounds in 230 crystallographic groups are investigated, of which 72% of data set are used as training set, 8% as validation set, and 20% as test set. Based on the results of machine learning, we present a model which can obtain correct crystallographic group in the top-1, top-5, and top-10 results with the estimated accuracy of 60.8%, 76.5%, and 82.6%, respectively. In particular, the performance of deep-learning model presents high generalization through comparison between validation set and test set. Additionally, 230 crystallographic groups are classified into 19 new labels, denoting 18 heavily represented crystallographic groups with each containing more than 400 compounds and one combination group of remaining compounds in other 212 crystallographic groups. A deep-learning model trained on 19 new labels yields a promising result to identify crystallographic group with the estimated accuracy of 72.2%. Our results provide a promising approach to identify crystallographic group of crystal structures only from their chemical composition.
Citation: Chinese Journal of Chemical Physics
PubDate: 2023-03-21T03:56:08Z
DOI: 10.1063/1674-0068/cjcp2107124
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- Electrosynthesis of highly efficient WO3-x/graphene
(photo-)electrocatalyst by two-electrode electrolysis system for oxygen
evolution reaction-
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Authors: He Xiao, Jian-ru Gao, Man Zhao, Xiao-ru Cheng, Shou-feng Xue, Xiao-xia Wang, Wen-wen Chen, Jian-feng Jia, Hai-shun Wu
Abstract: Chinese Journal of Chemical Physics, Volume 36, Issue 1, Page 113-124, February 2023.
Integration of non-noble transition metal oxides with graphene is known to construct high-activity electrocatalysts for oxygen evolution reduction (OER). In order to avoid the complexity of traditional synthesis process, a facile electrochemical method is elaborately designed to engineer efficient WO3-x/graphene (photo-)electrocatalyst for OER by a two-electrode electrolysis system, where graphite cathode is exfoliated into graphene and tungsten wire anode evolves into VO-rich WO3-x profiting from formed reductive electrolyte solution. Among as-prepared samples, WO3-x/G-2 shows the best electrocatalytic performance for OER with an overpotential of 320 mV (without iR compensation) at 10 mA/cm2, superior to commercial RuO2 (341 mV). With introduction of light illumination, the activity of WO3-x/G-2 is greatly enhanced and its overpotential decreases to 290 mV, benefiting from additional reaction path produced by photocurrent effect and extra active sites generated by photogenerated carriers (h+). Characterization results indicate that both VO-rich WO3-x and graphene contribute to the efficient OER performance. The activity of WO3-x for OER is decided by the synergistic effect between VO concentration and particle size. The graphene could not only disperse WO3-x nanoparticles, but also improve the holistic conductivity and promote electron transmission. This work supports a novel method for engineering WO3-x/graphene composite for highly efficient (photo-)electrocatalytic performance for OER.
Citation: Chinese Journal of Chemical Physics
PubDate: 2023-03-21T03:56:08Z
DOI: 10.1063/1674-0068/cjcp2110206
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- Ultrafast spectroscopic study on non-adiabatic UV protection mechanism of
hemicyanines-
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Authors: Ming-shui Zhang, Ya Chu, Zibo Wu, Yu-rong Guo, Ya-nan Shi, Chao Wang, Meng-qi Wang, Ying-qian Zhong, Hao-yue Zhang, Ya-nan Wang, Jun Wang, Guang-jiu Zhao
Abstract: Chinese Journal of Chemical Physics, Volume 36, Issue 1, Page 25-34, February 2023.
In this work, we firstly elucidated the ultra-violet light protection dynamics mechanism of the typical hemicyanines, i.e. Hemicy and DHemicy, by combining the theoretical calculation method and the transient absorption spectra. It is theoretically and experimentally demonstrated that both Hemicy and DHemicy have strong absorption in UVC (200−280 nm), UVB (280−300 nm), and UVA (320−400 nm) regions. More-over, after absorbing energy, Hemicy and DHemicy can jump into the excited states. Subsequently, Hemicy and DHemicy relax to S0 states from S1 states rapidly by the non-adiabatic transition at the conical intersection point between the potential energy curves of S1 and S0 states, and are accompanied by the trans-cis photoisomerism. The transient absorption spectra show that trans-cis photoisomerization occur within a few picoseconds. Thus, the ultraviolet energy absorbed by Hemicy and DHemicy could be relaxed ultrafastly by the non-adiabatic trans-cis photoisomerization processes.
Citation: Chinese Journal of Chemical Physics
PubDate: 2023-03-21T03:56:07Z
DOI: 10.1063/1674-0068/cjcp2104078
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- Dissociative photoionization of m-xylene
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Authors: Yujie Zhao, Haohang Yang, Pei Huang, Li Li, Jianhui Jin, Yuqian Chen, Xiaogang Cao, Qi Zeng, Junjie Du, Xiaobin Shan, Liusi Sheng
Abstract: Chinese Journal of Chemical Physics, Volume 36, Issue 1, Page 41-49, February 2023.
The photoionization and dissociative photoionization of m-xylene (C8H10) were researched by using synchrotron radiation vacuum ultraviolet (SR-VUV) and supersonic expanding molecular beam reflectron time-of-flight mass spectrometer (RFTOF-MS) system. The photoionization efficiency spectra (PIEs) of parent ion C8H10+ and main fragment ions C8H9+ and C7H7+ were observed, and the ionization energy (IE) of m-xylene and appearance energies (AEs) of main fragment ions C8H9+ and C7H7+ were determined to be 8.60±0.03 eV, 11.76±0.04 eV and 11.85±0.05 eV, respectively. Structures of reactant, transition states (TSs), intermediates (INTs), and products involved in two dominant dissociation channels were optimized at the B3LYP/6-311++G(d,p) level, and the relative energies were calculated at the G3 level. Based on the results, two major dissociative photoionization channels, C7H7++CH3 and C8H9++H were calculated at the B3LYP/6-311++G(d,p) level. On the basis of theoretical and experimental results, the dissociative photoionization mechanisms of m-xylene were proposed. The C–H or C–C bond dissociation and hydrogen migration are the main processes in the dissociation channels of m-xylene cation.
Citation: Chinese Journal of Chemical Physics
PubDate: 2023-03-21T03:56:04Z
DOI: 10.1063/1674-0068/cjcp2202027
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- Kinetic evidence for methanol trimer assisted proton transfer: Transient
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Authors: Xinghang Pan, Jing Long, Yong Du, Xuming Zheng, Jiadan Xue
Abstract: Chinese Journal of Chemical Physics, Volume 36, Issue 1, Page 50-56, February 2023.
Hydroxyaromatic compounds have a wide range of applications in catalytic synthesis and biological processes due to their enhanced acidity upon photo-excitation. Most hydroxyaromatic compounds with a medium excited state acidity are unable to deprotonate in non-aqueous solvents such as alcohol due to their short-lived excited singlet states. The nitro group in 4-hydroxy-4′-nitrobiphenyl (NO2-Bp-OH) increases the spin-orbit coupling between excited singlet states and the triplet state, resulting in ultrafast intersystem crossing and the formation of the long-lived lowest excited triplet state (T1) with a high yield. Using transient absorption spectroscopy and kinetic analysis, we discover that, despite its moderate acidity, the T1 state of NO2-Bp-OH (3NO2-Bp-OH) is able to transfer proton to methanol. Following the formation of the hydrogen-boned complex between 3NO2-Bp-OH and three methanol molecules in a consecutive process, proton transfer occurs very fast. This finding suggests that the long lifetime of the photoacid excited state allows for the formation of alcohol oligomer with sufficient basicity to induce photoacid deprotonation.
Citation: Chinese Journal of Chemical Physics
PubDate: 2023-03-21T03:55:59Z
DOI: 10.1063/1674-0068/cjcp2204069
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- Use of low frequency Raman bands to identify non-planar deformation of
Ni(II) meso-tetraphenylporphyrin induced by axial ligands-
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Authors: Shen-hao Wang, Muhammad Muhammad, Qing Huang
Abstract: Chinese Journal of Chemical Physics, Volume 36, Issue 1, Page 57-65, February 2023.
It is important to identify non-planar deformations of porphyrin macrocycle in metallo-porphyrin proteins due to their functional relevance. The relationship between non-planar deformations of porphyrin macrocycle and low frequency Raman spectral bands of Ni(II) meso-tetraphenyl porphyrin (NiTPP), with different coordination numbers, was studied by density functional theory (DFT), normal coordinate structural decomposition method and Raman experiments. The results show that the crystal of four-coordinate NiTPP has two major kinds of non-planar deformations: ruffling and saddling. The non-planar deformations of ruffling and saddling for NiTPP are 1.473 Å and 0.493 Å determined by DFT calculation. The ruffling and saddling deformations can be identified by using the low frequency Raman characteristic peaks (γ12, γ13) and (γ16, γ17), respectively. When four-coordinate NiTPP is transformed to the six-coordinate bis(pyrrolidine) NiTPP (NiTPP(Pyr)2), the large non-planar distortion of the porphyrin macrocycle almost disappears, with the non-planar deformation of saddling only about 0.213 Å estimated by DFT calculation. Experimentally, we can make use of the characteristic peaks of low frequency Raman spectra to identify the saddling deformation beyond 0.25 Å.
Citation: Chinese Journal of Chemical Physics
PubDate: 2023-03-21T03:55:53Z
DOI: 10.1063/1674-0068/cjcp2103049
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- Molecular dynamics simulation of typical molecular ferroelectrics based on
polarized crystal charge model-
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Authors: Ruining Wang, Feng Xu, Xiongfei Gui, Yongle Li
Abstract: Chinese Journal of Chemical Physics, Volume 36, Issue 1, Page 75-84, February 2023.
Molecular ferroelectrics are a promising class of ferro-electrics, with environmental friendliness, flexibility and low cost. In this work, a set of characteristic molecular ferroelectrics are simulated by molecular dynamics (MD) with polarized crystal charge (PCC). From the simulated results, their ferroelectric switching mechanisms are elucidated, with their ferroelectric hysteresis loops. The PCC charge model, recently developed by our group, containing the quantum electric polarization effect, is suitable in nature for studying molecular ferroelectrics. The simulated systems include the typical molecular ionic ferroelectrics, di-isopropyl-ammonium halide (DIPAX, X=C (Cl), B (Br), and I), as well as a pair of newly validated organic molecular ferroelectrics, salicylideneaniline and (-)-camphanic acid. In total, there are five systems under investigation. Results demonstrate that the PCC MD method is efficient and reliable. It not only elucidates the ferroelectric switching mechanism of the studied molecular ferroelectrics, but also extends the application range of the PCC MD. In conclusion, PCC MD provides an efficient protocol for extensive computer simulations of molecular ferroelectrics, with reliable ferroelectric properties and associated mechanisms, and would promote further exploration of novel molecular ferroelectrics.
Citation: Chinese Journal of Chemical Physics
PubDate: 2023-03-21T03:55:46Z
DOI: 10.1063/1674-0068/cjcp2204067
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- Influence of atomistic protrusion on the substrate on molecular
luminescence in tunnel junctions-
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Authors: Jia-Zhe Zhu, Gong Chen, Zhen-Chao Dong
Abstract: Chinese Journal of Chemical Physics, Volume 36, Issue 1, Page 1-8, February 2023.
Scanning tunneling microscope (STM) induced luminescence can be used to study various optoelectronic phenomena of single molecules and to understand the fundamental photophysical mechanisms involved. To clearly observe the molecule-specific luminescence, it is important to improve the quantum efficiency of molecules in the metallic nanocavity. In this work, we investigate theoretically the influence of an atomic-scale protrusion on the substrate on the emission properties of a point dipole oriented parallel to the substrate in a silver plasmonic nanocavity by electromagnetic simulations. We find that an atomic-scale protrusion on the substrate can strongly enhance the quantum efficiency of a horizontal dipole emitter, similar to the situation with a protrusion at the tip apex. We also consider a double-protrusion junction geometry in which there is an atomic-scale protrusion on both the tip and the substrate, and find that this geometry does provide significantly enhanced emission compared with the protrusion-free situation, but does not appear to improve the quantum efficiency compared to the mono-protrusion situation either at the tip apex or on the substrate. These results are believed to be instructive for future STM induced electroluminescence and photoluminescence studies on single molecules.
Citation: Chinese Journal of Chemical Physics
PubDate: 2023-03-21T03:55:45Z
DOI: 10.1063/1674-0068/cjcp2111224
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