Room Temperature Propylene Dehydrogenation and Linear Atomic Chains Formation on Ni(111)

T.V. Pavlova; S.L. Kovalenko; K.N. Eltsov

doi:10.1021/acs.jpcc.9b11942

Publications

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Room Temperature Propylene Dehydrogenation and Linear Atomic Chains Formation on Ni(111)

Journal of Physical Chemistry C. 2020. Vol. 124. No. 15. P. 8218–8224.

T.V. Pavlova, S.L. Kovalenko, K.N. Eltsov

The structures formed by propylene adsorption on Ni(111) at room temperature are determined by a combination of scanning tunneling microscopy and density functional theory. As a result of the interaction with the Ni(111) surface, propylene molecules are dehydrogenated and coupled into linear hydrocarbon chains. The length of the chains varies from 8 to 60 Å, with the most frequently observed length of 18 Å. At saturated coverage, some chains are closed in rings with a diameter of 6 Å. A C12H12 model is proposed for most often observed chains. We demonstrate the possibility of combining initial propylene molecules into chains after dehydrogenation of the CH3 fragment.

Research target: Chemistry Physics

Priority areas: engineering science

Language: English

DOI

Keywords: DFT STM Ni(111)carbon chains propylene

Interaction-limited conductivity of twisted bilayer graphene revealed by giant terahertz photoresistance

Shilov A. L., Elesin L., Kravtsov M. et al., Nature Communications 2026 Vol. 17 No. 1 Article 9734

Identifying the microscopic processes limiting conductivity is essential for understanding correlated quantum materials. In twisted bilayer graphene, metallic resistivity follows ρ ~ Tα with widely varying α, fueling competing interpretations from phonon-limited transport and umklapp scattering to strange metallicity and heavy-fermion renormalization. Here, we use terahertz excitation to selectively heat electrons while keeping the lattice cold, separating ...

Added: September 20, 2026

Formation of Singly Bonded {CpCo(CO)-η 2 -C 60 – } 2 Dimers upon the Dimerization of the CpCo(CO)-η 2 -C 60 •– Radical Anions

sobov P., Yakushev I., Shestakov A. et al., Organometallics 2025 Vol. 44 No. 24 P. 2873–2881

Interaction of {Cryptand(K+)}(C60•–) with CpCo(CO)2 yields the air-sensitive crystalline salt {Cryptand(K+)}{CpCo(CO)-η2-C60•–} (1), in which C60•– replaces carbonyl group in CpCo(CO)2. Two Co–C bonds of 2.028(9) and 2.057(8)Å are formed. The magnetic moment of 1 is 1.72 μB, indicating a doublet S = 1/2 spin state of {CpCo(CO)-η2-C60•–} at 300 K. The compound shows a broad ...

Added: September 20, 2026

Drift Towards Isotropization during the 3D Hydrodynamic Turbulence Onset

Копьев А., JETP Letters 2026 Vol. 123 No. 5 P. 310–316

The incompressible three-dimensional Euler equations develop very thin pancake-like regions of exponen tially increasing vorticity. The characteristic thickness of such regions decreases exponentially with time, while the other two dimensions do not change considerably, making the flow near each pancake strongly anisotropic. The pancakes emerge in increasing number with time, which may enhance the anisotropy ...

Added: September 18, 2026

Structural properties of cyanobiphenyl nematics doped with gold nanoparticles: The result of MD simulations

Захаров А. В., Düven H., Capar M. I., Physics Letters A 2026 No. 576 Article 131388

Molecular dynamics simulations were carried out to study the structural properties of nematic pentyl cyanobiphenyl (5CB) and pentyloxy cyanobiphenyl (5OCB) liquid crystals (LCs) doped with gold nanoparti cles (GNPs) of different numbers, shapes and sizes. The spherical GNPs of two different radii and rod-like have been doped in 5CB and 5OCB cyanobiphenyl liquid crystals. In order to describe ...

Added: September 17, 2026

The Effect of the Gate Material in MIS Structures on the High-Field Charge Degradation in the Gate Dielectric

Andreev D. V., Kornev S. A., Bondarenko G.G. et al., Inorganic Materials: Applied Research 2026 Vol. 17 No. 5 P. 1226–1230

Comparative studies are carried out to investigate high-field charge degradation effects in the gate dielectric of metal—insulator—semiconductor (MIS) structures with aluminum and polysilicon gates. Charging phenomena in MIS structures are explored using high-field electron injection into the dielectric under conditions of gradually increasing voltage current density, with periodic short-term switching to a measurement mode at a constant low injection ...

Added: September 15, 2026

Vague stimulating ideas, images and metaphors in scientific thinking: researchers' work with horizons of unclear knowledge

Poddiakov A., / Series Social Science Research Network "Social Science Research Network". 2026. No. 7437658.

Clarity of knowledge and reasoning is necessary in many cases. Yet vagueness in scientific thinking related to surprise, curiosity, "ability to engage with not-knowing" (de Freitas) and abductive reasoning is also a crucially important source of scientific creativity which supplements combinatorial logic when dealing with the already known. Starting from studies by C. S. Peirce ...

Added: September 15, 2026

Water confined in heterogeneous clay–quartz pores: Structure and dynamics from atomistic simulations

Glushak A., Tararushkin E., Smirnov G., Colloids and Surfaces A: Physicochemical and Engineering Aspects 2027 Vol. 752 Article 141756

The molecular-scale behavior of water in heterogeneous clay–quartz systems is critical for understanding cementation processes in natural soils and compacted bentonite, which is crucial for oil recovery and nuclear waste disposal barriers construction. Here we investigate how heterogeneity of mixed Na-montmorillonite and α-quartz surfaces affect water structure and dynamics in nanopores of 2.5 to 60 Å ...

Added: September 15, 2026

Some Aspects of Remote State Restoring in State Transfer Governed by XXZ-Hamiltonian

Bochkin G., Doronin S., Fel’dman E. et al., Lobachevskii Journal of Mathematics 2024 Vol. 45 No. 3 P. 1188–1207

We consider the remote state restoring and perfect transfer of the zero-order coherence matrix (PTZ) in a spin system governed by the XXZ-Hamiltonian conserving the excitation number. The restoring tool is represented by several nonzero Larmor frequencies in the Hamiltonian. To simplify the analysis we use two approximating models including either step-wise or pulse-type time-dependence ...

Added: September 14, 2026

Coherence restoring in communication line via controlled interaction with environment

Fel’dman E. B., Lazarev I., Pechen A. N. et al., Quantum Information Processing 2026 Vol. 25 Article 121

We consider the state-restoring protocol based on the controlled interaction of a linear chain with environment through incoherent control by the specially adjusted step-wise time-dependent Lindblad operators. We show that the best restoring result (maximal scale factors in the restored state) corresponds to the symmetrical Lindblad equation. (0, 1)-excitation dynamics is considered numerically, and restoring ...

Added: September 14, 2026

Macroscopic entanglement distribution with atomic ensembles

Li S., Hu J., Lazarev I. et al., Annals of Physics 2026 Vol. 494 Article 170618

The distribution of entanglement is a crucial task for quantum communication towards realizing a globe-spanning quantum internet. Recently, a protocol for deterministic long-distance distribution of macroscopic entanglement over a network of ensembles of qubits was introduced (Pyrkov et al., 2025). It was shown that this protocol allows for the propagation of macroscopic amounts of entanglement ...

Added: September 14, 2026

Quantum Repeater Protocol for Deterministic Distribution of Macroscopic Entanglement, Advanced Quantum Technologies

Pyrkov A., Lazarev I., Byrnes T., Advanced Quantum Technologies 2025 Article 2400524

Distributing long-distance entanglement is a fundamental goal that is necessary for a variety of tasks such as quantum communication, distributed quantum computing, and quantum metrology. Currently quantum repeater schemes typically aim to distribute one ebit at a time, the equivalent of one Bell pair's worth of entanglement. Here, a scheme is presented to distribute a ...

Added: September 14, 2026

Hybrid quantum-classical unsupervised data clustering based on the self-organizing feature map

I. D. Lazarev, Narozniak M., Byrnes T. et al., Physical Review A: Atomic, Molecular, and Optical physics 2025 Vol. 111 No. 012416 Article 012416

Unsupervised machine learning is one of the main techniques employed in artificial intelligence. We introduce an algorithm for quantum-assisted unsupervised data clustering using the self-organizing feature map, a type of artificial neural network. The complexity of our algorithm scales as 𝑂⁡(𝐿⁢𝑁), in comparison to the classical case which scales as 𝑂⁡(𝐿⁢𝑀⁢𝑁), where 𝑁 is the ...

Added: September 14, 2026

Coordination-driven assemblies of thioindigo and phthalocyanine chromophores: tuning optical absorption and magnetic interactions

Kolin N., Nazarov D., Krivenko K. et al., Dyes and Pigments 2026 Vol. 254 Article 113957

Interaction of thioindigo dianions with metal phthalocyanines, MPc, where M = MgII, MnII, AlIIICl and SiIVCl2, in the presence of cryptand[2.2.2] produces anionic and neutral complexes: {Crypt(K+)}2{(trans-thioindigo2−)⋅(MgIIPc)2}2−⋅2C6H4Cl2 (1); {Crypt(Cs+)}2{(trans-thioindigo2−)⋅(MnIIPc)2}2− (2), {Crypt(K+)}{(cis-Hthioindigo−)2⋅(AlIIIPc)}− (3) and {(cis-Hthioindigo−)2⋅(SiIVPc)} (4). Bidentate thioindigo2− ligand forms symmetric binuclear dimers in 1 and 2 with short M-O(thioindigo2−) bonds of 1.899(2) and 1.984(6) Å length for ...

Added: September 14, 2026

Doubly Reduced Phthalocyanine Complexes of V(IV), Cu(II), and Sn(II): Synthesis, Structure, and Spin Dynamics

Faraonov M., Romanenko N., Ivanov T. et al., Dalton Transactions 2026 Vol. 55 No. 24 P. 9428–9438

Doubly reduced phthalocyanine complexes remain largely unexplored despite their potential relevance for molecular spin-based applications. Herein, we report the synthesis of a series of crystalline complexes, {cryptand(Cs + )} 2 [M(Pc) 4– ] 2–. ...

Added: September 14, 2026

Binuclear and trinuclear 3d-metal complexes of HATNA and HAT(CN)6 with unique magnetic behavior: from extremely strong antiferromagnetic coupling to opposite sign of zero-field splitting in the same complex

Mikhailenko M., Astakhova T., Timokhina E. N. et al., Inorganic Chemistry Frontiers 2026 Vol. 13 No. 14 P. 6145–6156

series of anionic bi- and trinuclear complexes of Co II , Fe II , and Mn II with hexaazatrinaphthylene (HATNA) and hexaazatriphenylenehexacarbonitrile (HAT(CN) 6 ), incorporating paramagnetic Cp* 2 Fe + cations ( S = 1/2), were obtained and investigated. ...

Added: September 14, 2026

1D and 2D coordination polymers based on ring-reduced freebase and copper-containing meso-tetra(4-pyridyl)porphyrins and M(III) (TMHD) 3 units (M = Dy, Tb and Gd; TMHD: 2,2,6,6-tetramethyl-3,5-heptanedionate)

Nazarov D., Yakushev I. A., Kuzmin A. V. et al., Inorganic Chemistry Frontiers 2026 Vol. 13 No. 11 P. 5039–5050

Reduced tetra(4-pyridyl)porphyrins (H 2 TPyP and Cu II TPyP) form polymers with M III (TMHD) 3 (M = Dy, Tb and Gd). Folded zigzag 2D and linear 1D polymers are obtained. Their structure, optical and magnetic properties are investigated. ...

Added: September 14, 2026

Singlet–Triplet Transitions in the Dianionic Complex of Fullerene C 60 with Iron Carbonyl: (TBA + ) 2 {[Fe 2 (CO) 6 ]-η 2 ,η 2 -C 60 } 2–

Sobov P. A., Yakushev I. A., Shestakov A. et al., Inorganic Chemistry 2026 Vol. 65 No. 16 P. 9107–9115

Interaction of fullerene C60 with Cs2Fe(CO)4 in the presence of two equivalents of tetrabutylammonium iodide (TBAI) yields the first dianionic coordination complex of fullerene: (TBA+)2{[Fe2(CO)6]-η2,η2-C60}2– (1). According to magnetic data and DFT calculations, complex 1 has a diamagnetic ground (S = 0) and a triplet excited state (S = 1) populated above 80 K. As ...

Added: September 14, 2026

Crystalline Trinuclear Exo- and Endocyclic Complexes of a Tetrapyrazinoporphyrazine Ligand with 3 d - and 4 f -Metals

Faraonov M., Romanenko N., Ivanov T. et al., Crystal Growth & Design 2026 Vol. 26 No. 7 P. 2792–2801

A redox-active tetrapyrazinoporphyrazine ligand was used as a platform for the design of multimetallic coordination complexes. The first paramagnetic homo- and heterotrimetallic complexes have been obtained as crystals through the reaction of iron(II) octaethyltetrapyrazinoporphyrazine, FeII(Et8TPyzPz), with 3d- (FeII, CoII) and 4f-metal (DyIII) iodides. In these conditions, tetrapyrazinoporphyrazine can coordinate to metals to form exo- and ...

Added: September 14, 2026

Complex of fullerene C60 with partial charge transfer: {(dppf)CpFe(CO)}+(C60)-⋅C6H4Cl2 (δ = 0.54–0.86), where dppf is bis(diphenylphosphino)ferrocene ligand

Sobov P. A., Khasanov S., Kuzmin A. V. et al., Inorganic Chemistry Communications 2026 Vol. 185 Article 116055

New complex {(dppf)CpFe(CO)}(C60)⋅C6H4Cl2 (1) was obtained when stoichiometric mixture of C60 and CoII(dppf)Cl2 is reduced by two equivalents of (Cs+){CpFe(CO)2−} (dppf: 1,1`-bis(diphenylphosphino)ferrocene). CpFe(CO)2− anion reduces CoII(dppf)Cl2 and CpFe(CO)2 abstracts the dppf ligand from Co(dppf) forming (dppf)CpFeI(CO). Electron transfer from (dppf)CpFeI(CO) to C60 is observed. As a result, the state of {(dppf)CpFe(CO)}δ+(C60)δ−⋅C6H4Cl2 (δ = 0.54–0.86) is intermediate between ...

Added: September 14, 2026

STM study of single phosphorus incorporation into silicon by heating PBr on Si(100)

T.V. Pavlova, Shevlyuga V. M., Applied Surface Science 2026 Vol. 736 Article 166813

The objective of miniaturizing doped areas in silicon, with the ultimate goal of achieving atomic-precision doping, requires a fundamental understanding of the dopant incorporation process at the atomic level. We present a combined scanning tunneling microscopy (STM) and density functional theory (DFT) investigation of single phosphorus atom incorporation into the Si(100) surface. Phosphorus was supplied ...

Added: May 19, 2026

Perovskite nanoparticles Cs4PbBr6 and CsPbBr3: synthesis, analysis and peculiar optical properties

Гущина В. А., / Series chemrxiv-2023-vpzhz-v2 "ChemRxiv". 2023.

All-inorganic perovskite CsPbBr3 and Cs4PbBr6 nanoparticles are being intensively studied due to their unique properties and wide range of applications; however, however, the nature of their optical properties is not yet fully understood due to the difficulty of synthesis of singlephase nanoparticles. In this article we describe the features of the synthesis of single-phase particles ...

Added: May 14, 2026

Mechanistic Insights of Ethylene Polymerization on Phillips Chromium Catalysts

Ilya Nifant’ev, Komarov P., Guzelia Sadrtdinova et al., Polymers 2024 Vol. 16 No. 5 Article 681

Silica-supported chromium oxide catalysts, also named Phillips chromium catalysts (PCCs), provide more than half of the world’s production of high- and medium-density polyethylenes. PCCs are usually prepared in the Cr(VI)/SiO2 form, which is subjected to reductive activation. It has been explicitly proven that CO reduces Cr(VI) to Cr(II) species that initiate ethylene polymerization; ethylene activates ...

Added: May 12, 2026

Algorithmic overlaps as thermodynamic variables: from local to cluster Monte Carlo dynamics in critical phenomena

Pilé I., Deng Y., Shchur L., / Series arXiv "math". 2026. No. 2604.10254.

We investigate the spatial overlap of successive spin configurations in Markov chain Monte Carlo simulations using the local Metropolis algorithm and the Svendsen-Wang and Wolff cluster algorithms. We examine the dynamics of these algorithms for two models in different universality classes: the Ising model and the Potts model with three components. The overlap of two ...

Added: April 20, 2026

Stability of the Magnetic Subsystem of 2D Magnets within the Crystal Orbital Hamilton Population Method

Kushchuk L. I., Veretimus D. K., Lega P. V. et al., Journal of Surface Investigation: X-Ray, Synchrotron and Neutron Techniques 2025 Vol. 18 No. 4 P. 859–863

The densities of electronic states in quasi-two-dimensional vanadium nitrides have been studied using density functional theory and the method of the crystal orbital Hamilton population. The contribution of various orbital pairs and their influence on the stability of the magnetic subsystem of these compounds have been analyzed using the crystal orbital Hamilton population (COHP) algorithm. ...

Added: March 16, 2026