Solid state effects on the electronic structure of H2OEP
文献信息
G. Di Santo, M. Caputo, A. Goldoni, M. Kumar, M. Pedio
We present the results of a joint experimental and theoretical investigation concerning the effect of crystal packing on the electronic properties of the H2OEP molecule. Thin films, deposited in ultra high vacuum on metal surfaces, are investigated by combining valence band photoemission, inverse photoemission, and X-ray absorption spectroscopy. The spectra of the films are compared, when possible, with those measured in the gas phase. Once many-body effects are included in the calculations through the GW method, the electronic structure of H2OEP in the film and gas phase are accurately reproduced for both valence and conduction states. Upon going from an isolated molecule to the film phase, the electronic gap shrinks significantly and the lowest unoccupied molecular orbital (LUMO) and LUMO + 1 degeneracy is removed. The calculations show that the reduction of the transport gap in the film is entirely addressable to the enhancement of the electronic screening.
相关文献
Effect of an acetylene bond on hydrogen adsorption in diamond-like carbon allotropes: from first principles to atomic simulation
Lei Li, Tiange Fang, YeTong Wang, Weiquan Cai, Zhonghua Xiang
DOI: 10.1039/C7CP01230F
Mechanistic insights into biomimetic carbonic anhydrase action catalyzed by doped carbon nanotubes and graphene
Manju Verma, Parag A. Deshpande
DOI: 10.1039/C7CP00556C
Effects of Ge and Sn substitution on the metal–semiconductor transition and thermoelectric properties of Cu12Sb4S13 tetrahedrite
Yasufumi Kosaka, Koichiro Suekuni, Katsuaki Hashikuni, Yohan Bouyrie, Michihiro Ohta
DOI: 10.1039/C7CP00351J
Theoretical studies on FGFR isoform selectivity of FGFR1/FGFR4 inhibitors by molecular dynamics simulations and free energy calculations
Weitao Fu, Lingfeng Chen, Zhe Wang, Chao Wu, Qinqin Xia, Zhiguo Liu, Jianmin Zhou, Guang Liang, Yuepiao Cai
DOI: 10.1039/C6CP07964D
A stochastic theoretical approach to study the size-dependent catalytic activity of a metal nanoparticle at the single molecule level
Divya Singh, Srabanti Chaudhury
DOI: 10.1039/C6CP07895H
Electrical double layer properties of spherical oxide nanoparticles
Christian Hunley, Marcelo Marucho
DOI: 10.1039/C6CP08174F
Steam reforming of methanol over oxide decorated nanoporous gold catalysts: a combined in situ FTIR and flow reactor study‡
J. Shi, C. Mahr, M. M. Murshed, T. M. Gesing, A. Rosenauer, M. Bäumer, A. Wittstock
DOI: 10.1039/C6CP08849J
Development of hybrid photocatalysts constructed with a metal complex and graphitic carbon nitride for visible-light-driven CO2 reduction
Ryo Kuriki, Kazuhiko Maeda
DOI: 10.1039/C6CP07973C
Observation of perpendicular exchange bias in an Ir-doped Fe2O3/Co ultrathin film system
S. Ye, S. P. Pati, Y. Shiokawa, M. Al-Mahdawi, T. Nozaki
DOI: 10.1039/C7CP00445A
您可能还喜欢
硅烷偶联剂ZQ-172(CAS号:1067-53-4)的主要用途是什么?
硅烷偶联剂ZQ-172主要用于增强无机填料与有机高分子材料之间的相容性,常见于橡胶、塑料、涂料和胶黏剂等复合体系中。其硅氧烷基团可与玻璃纤维、二氧化硅等无机物表...
如何处理含有6-(2,4-二甲氧基苯基)-2-吡啶甲醇(CAS号:887981-31-9)的废料?
对于含有该化合物的废料,首先应收集并分类存放,避免与其它化学品混合。在处理前,需进行必要的检测,确定其含量和性质。随后,可以采用化学氧化、生物降解或物理吸附等方...
甲砜霉素甘氨酸酯盐酸盐(CAS号:2611-61-2)的物理化学性质是什么?
该化合物为白色或类白色结晶性粉末,不溶于水,溶于乙醇和氯仿。分子量为403.03 g/mol。它具有手性,含有三个手性中心,分别为2S,3R构型。该化合物在酸性...
如何储存反式-环丙烷-1,2-二胺双盐酸盐(CAS号:3187-76-6)?
反式-环丙烷-1,2-二胺双盐酸盐应存放在阴凉、干燥且通风良好的地方,避免阳光直射。储存容器应密封,以防挥发和受潮。同时,应远离火源和热源,确保储存环境温度不超...
什么是吩嗪硫酸甲酯(CAS号:299-11-6)?
吩嗪硫酸甲酯是一种有机化合物,化学结构由吩嗪环与甲酯基团构成,分子式为C10H9N2SO4。其为吩嗪类衍生物,具有典型的芳香环结构和酯基官能团,常作为氧化剂或染...
N1-异丙基二乙烯三胺(CAS号:207399-20-0)的市场或研究趋势如何?
随着绿色化学和环保意识的提高,N1-异丙基二乙烯三胺的研究趋势正向低毒、环保的方向发展。市场趋势方面,由于其在功能性材料、药物合成等领域的需求,预计其市场需求将...
4,4-Dimethyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-amine(CAS号:1182284-47-4)应用于哪些行业?
该化合物在医药、聚合物、传感器和半导体领域有潜在的应用。在医药领域,作为一种新型的噻唑类化合物,它可能具有抗炎、抗病毒等生物活性。在聚合物领域,该化合物可用作增...
处理5-(PYRIDIN-4-YL)-OXAZOL-2-YLAMINE(CAS号:1014629-83-4)时应注意哪些实验室安全事项?
在处理5-(吡啶-4-基)-2-氧代-1-氧杂环己烷-3-胺时,应佩戴防护眼镜、手套和防护服。实验应在通风橱中进行,以避免吸入有害气体。如果发生泄露,应立即用大...
什么是伊托必利N-氧化物(CAS号:141996-98-7)?
伊托必利N-氧化物是一种化学化合物,其分子结构是伊托必利的N位进行氧化处理后的产物。它具有一定的生物活性,主要用于药物研究和开发。
氟氯烟酸(CAS号:82671-06-5)安全吗?
氟氯烟酸属于有机氯化物,具有一定的毒性,需谨慎处理。在操作过程中,应佩戴防护手套、护目镜和实验服,避免吸入其粉尘或蒸汽。接触皮肤或眼睛可能导致刺激,应采取适当的...
来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














![(1S)-1,5-Anhydro-1-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-D-glucitol structure (1S)-1,5-Anhydro-1-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-D-glucitol structure](https://cnstatic.chemtradehub.com/structs/761/761423-87-4-dbeb.webp)