Adsorption of molecular hydrogen on coronene with a new potential energy surface
文献信息
Massimiliano Bartolomei, Ricardo Pérez de Tudela, Kilian Arteaga, Tomás González-Lezana, Marta I. Hernández, José Campos-Martínez, Pablo Villarreal, Javier Hernández-Rojas, José Bretón
Benchmark interaction energies between coronene, C24H12, and molecular hydrogen, H2, have been computed by means of high level electronic structure calculations. Binding energies, equilibrium distances and strengths of the long range attraction, evaluated for the basic configurations of the H2–C24H12 complex, indicate that the system is not too affected by the relative orientations of the diatom, suggesting that its behavior can be approximated to that of a pseudoatom. The obtained energy profiles have confirmed the noncovalent nature of the bonding and serve to tune-up the parameters of a new force field based on the atom-bond approach which correctly describes the main features of the H2–coronene interaction. The structure and binding energies of (para-H2)N–coronene clusters have been investigated with an additive model for the above mentioned interactions and exploiting basin-hopping and path integral Monte Carlo calculations for N = 1–16 at T = 2 K. Differences with respect to the prototypical (rare gas)N–coronene aggregates have been discussed.
相关文献
Molecularly linked 3D plasmonic nanoparticle core/satellite assemblies: SERS nanotags with single-particle Raman sensitivity
Max Schütz, Sebastian Schlücker
DOI: 10.1039/C5CP03189C
Photoinduced charge accumulation by metal ion-coupled electron transfer
Annabell G. Bonn, Oliver S. Wenger
DOI: 10.1039/C5CP04718H
Oxygen–iron interaction in liquid lead–bismuth eutectic alloy
A. Aerts, S. Gavrilov, G. Manfredi, A. Marino, K. Rosseel, J. Lim
DOI: 10.1039/C6CP01561A
Solving local structure around dopants in metal nanoparticles with ab initio modeling of X-ray absorption near edge structure
Janis Timoshenko, Atal Shivhare, Robert W. J. Scott, Deyu Lu, Anatoly I. Frenkel
DOI: 10.1039/C6CP04030F
Re-examining the Chevrel phase Mo6S8 cathode for Mg intercalation from an electronic structure perspective
Florian Thöle, Liwen F. Wan, David Prendergast
DOI: 10.1039/C5CP03046C
Colorimetric and fluorimetric response of Schiff base molecules towards fluoride anion, solution test kit fabrication, logical interpretations and DFT-D3 study
Pritam Ghosh, Biswajit Gopal Roy, Saibal Jana, Subhra Kanti Mukhopadhyay
DOI: 10.1039/C5CP02525G
The new dimension of silver
Li-Ming Yang, Thomas Frauenheim, Eric Ganz
DOI: 10.1039/C5CP03465E
Testing gold nanostructures fabricated by hole-mask colloidal lithography as potential substrates for SERS sensors: sensitivity, signal variability, and the aspect of adsorbate deposition
Vlastimil Peksa, Petra Lebrušková, Hana Šípová, Josef Štěpánek, Jiří Bok, Jiří Homola, Marek Procházka
DOI: 10.1039/C6CP02752K
Fabrication of hierarchical ZnO/CdS heterostructured nanocomposites for enhanced hydrogen evolution from solar water splitting
DOI: 10.1039/C5CP02689J
Photo-thermal effects in gold nanoparticles dispersed in thermotropic nematic liquid crystals
Luigia Pezzi, Luciano De Sio, Alessandro Veltri, Giovanna Palermo, Roberto Comparelli, Maria Lucia Curri, Nelson Tabiryan, Cesare Umeton
DOI: 10.1039/C5CP01377A
您可能还喜欢
2-(甲基磺酰基)嘧啶-5-胺(CAS号:56621-92-2)适用哪些法规指南?
该化合物适用的法规指南包括GHS(全球化学品统一分类和标签制度)分类为特定目标器官毒性-单次接触类别3;根据欧盟REACH法规,该化合物需要进行注册和评估;在美...
在合成中是否有4-(4-氯苯基)-1H-咪唑(CAS号:35512-29-9)的替代品?
在合成中,可以考虑使用一些类似的化合物作为4-(4-氯苯基)-1H-咪唑的替代品,如4-(4-溴苯基)-1H-咪唑或4-(4-甲氧基苯基)-1H-咪唑。这些化合...
什么是N~2~-甲基丙氨酸酰胺(CAS号:32012-16-1)?
N~2~-甲基丙氨酸酰胺是一种有机化合物,其化学名为2-(Methylamino)propanamide。它是一种酰胺类化合物,分子式为C4H10N2O,相对分...
如何处理含有N-苄基-3-氨基氧杂环丁烷草酸盐(CAS号:1956341-96-0)的废料?
处理含有N-苄基-3-氨基氧杂环丁烷草酸盐(CAS号:1956341-96-0)的废料时,应首先确保遵循相关法规要求,如GHS和REACH等。通常,废液应先进行...
4-bromo-2-chloro-6-methylbenzoic acid(CAS号:877149-07-0)的物理化学性质是什么?
4-溴-2-氯-6-甲基苯甲酸是一种固体化合物,具有较高的熔点和较低的沸点。它的分子量为261.03 g/mol。该化合物在水中几乎不溶,在有机溶剂中溶解度适中...
2-[(2,5-二氯-4-嘧啶)氨基]-N-甲基苯甲酰胺(CAS号:761440-08-8)通常如何合成?
该化合物通常通过缩合反应合成,典型的方法是将2,5-二氯嘧啶与N-甲基苯甲酰胺在碱性条件下进行偶联反应。常用的碱包括NaH、LDA等强碱。该合成路线具有较高的选...
在合成中是否有3,5-二溴-4-甲基苯胺(CAS号:13194-73-5)的替代品?
3,5-二溴-4-甲基苯胺在某些合成路线中可能没有直接替代品。然而,在某些应用场景下,可以考虑使用其他类似结构的化合物如3,5-二溴-4-硝基苯胺或3,5-二碘...
2-氯喹啉-4-羧酸甲酯(CAS号:62482-26-2)的主要用途是什么?
2-氯喹啉-4-羧酸甲酯主要用于有机合成和药物合成领域,作为中间体或原料。它在合成某些药物和染料时具有重要作用。此外,该化合物还可能用于某些特定的化学研究中。
i>]吡啶(CAS号:474708-88-8)安全吗?
6-溴-8-氯咪唑[1,2-a]吡啶在操作过程中需要谨慎以确保安全。该化合物具有一定的毒性,吸入其蒸气或粉尘可能导致呼吸道刺激。处理时应佩戴适当的防护装备,如手...
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.














