4.4 Article

Origin of structure and stability of M@C18 (M = Cu, Ag, and Au) complexes with D9h point group

Related references

Note: Only part of the references are listed.
Article Chemistry, Inorganic & Nuclear

Structure, stability, and properties of cyclo[18]carbon-Zinc super sandwich complexes (C18-Zn-C18)

Sarita Pooja et al.

Summary: The new carbon allotrope, cyclo[18]carbon, with its unparalleled geometric and electronic structures and fascinating properties, is a captivating molecule. Density functional theory calculations were used to investigate the structure, stability, and properties of sandwich structures formed by 3d-transition series metal atoms with C18 rings. The results showed that only the Zn atom forms a stable super sandwich-like structure with C18. Molecular dynamics simulations confirmed the stability of the C18-Zn-C18 complex, which is maintained by non-covalent interactions.

JOURNAL OF ORGANOMETALLIC CHEMISTRY (2023)

Article Chemistry, Physical

Magnesium dimer entrapped in cyclo[18]carbon: Mg2@C18

Qi Liang Lu et al.

Summary: The recent discovery of cyclo[18]carbon has attracted widespread attention. A study showed that magnesium dimer can be encapsulated inside an all-carboatomic ring to form a stable ionic complex. This unique structure exhibits remarkable aromatic character.

CHEMICAL PHYSICS LETTERS (2022)

Article Chemistry, Multidisciplinary

An Ab-initio Study of the C18 nanocluster for Hazardous Gas Sensor Application

Shardul Vadalkar et al.

Summary: In this study, the adsorption performance of CO, NO, and NH3 gases on C-18 nanocluster was investigated using density functional theory (DFT) calculation. It was found that CO and NO molecules chemisorbed onto C-18, while NH3 molecule physisorbed. The decrease in HOMO-LUMO gap after adsorption resulted in increased conductivity, indicating the potential of C-18 nanocluster as a sensor. The fast recovery time of C-18 nanocluster for CO and NO adsorption makes it a portable and low-cost gas sensor option.

CHEMISTRYSELECT (2022)

Article Chemistry, Physical

Catalytic properties of cyclo-carbon clusters: An investigation on o2 activation and CO oxidation

Nasim Hassani et al.

Summary: This study investigates the stability and electronic properties of carbon allotropes, particularly cyclocarbon clusters, using first-principles calculations. It also explores their catalytic performance in CO oxidation reactions, suggesting that these carbon clusters could serve as metal-free catalysts. However, the concern of stability under acidic or basic conditions for oxygen electrocatalysis needs further consideration.

SURFACE SCIENCE (2022)

Article Materials Science, Multidisciplinary

Thermal properties of carbyne nanostructures

Yan He et al.

Summary: In this study, the thermal properties of carbyne nanostructures are investigated using density functional theory and atomic-bond relaxation mechanism. The results reveal that the differences in elastic and thermal properties between single and triple bonds are determined by the discrepancy in thermal expansion coefficients. Furthermore, the length and curvature effects have a significant impact on the thermal expansion coefficients of carbyne nanostructures.

RESULTS IN PHYSICS (2022)

Article Chemistry, Physical

Sensing behaviour of monocyclic C18 and B9N9 analogues toward chemical warfare agents (CWAs); quantum chemical approach

Hasnain Sajid et al.

Summary: This study demonstrates the use of monocyclic C-18 and B(9)N(9) as active materials for sensing and removing chemical warfare agents. The sensitivities and adsorption capacities of these materials towards formaldehyde, phosgene, and thiophosgene are thoroughly characterized. The results show that B(9)N(9) exhibits favorable adsorption energies for these molecules compared to C-18.

SURFACES AND INTERFACES (2022)

Editorial Material Physics, Multidisciplinary

Accurate theoretical evaluation of strain energy of all-carboatomic ring (cyclo[2n]carbon), boron nitride ring, and cyclic polyacetylene

Tian Lu et al.

Summary: This study systematically investigated the strain energy of cyclocarbons of different sizes using regression analysis and explored the ring strain of related systems. The ideal relationships between strain energy and number of repeat units were established, and the force constant of C-C-C angles in cyclocarbon was derived. The possibility of using homodesmotic reactions to calculate strain energy was also explored. Comparisons with different methods were made, providing insights into evaluating energies in similar systems.

CHINESE PHYSICS B (2022)

Article Biochemistry & Molecular Biology

Intermolecular interactions between cyclo[18]carbon and XCN (X = H, F, Cl, Br, I): a theoretical study

Qiang Zhao

Summary: In this study, the intermolecular interactions between cyclo[18]carbon and XCN molecules were investigated using quantum chemistry calculations. The results showed that XCN molecules can insert into the cyclo[18]carbon ring and the electron density shift varies with different X atoms. Dispersion attraction was identified as the main driving force for molecular binding.

JOURNAL OF MOLECULAR MODELING (2022)

Article Chemistry, Physical

Photophysical properties and optical nonlinearity of cyclo[18]carbon (C18) precursors, C18-(CO)n (n=2, 4, and 6): focusing on the effect of the carbonyl groups

Xia Wang et al.

Summary: The effect of introducing carbonyl (-CO) groups on the molecular optical properties of C-18-(CO)(n) (n = 2, 4, and 6) is studied. The absorption spectrum is red-shifted with successive introduction of -CO groups, but the maximum absorption is mainly due to charge redistribution. The (hyper)polarizabilities of the cyclocarbon oxides increase with the number of -CO groups and higher-order response properties are more sensitive.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

Article Chemistry, Multidisciplinary

An Ab-initio Study of the C-18 nanocluster for Hazardous Gas Sensor Application

Shardul Vadalkar et al.

Summary: The interaction mechanism between CO, NO, and NH3 gas molecules with C-18 nanocluster was studied, revealing that C-18 can be used as a fast hazardous gas sensor with promising applications.

CHEMISTRYSELECT (2022)

Article Chemistry, Physical

Intermolecular interaction characteristics of the all-carboatomic ring, cyclo[18]carbon: Focusing on molecular adsorption and stacking

Zeyu Liu et al.

Summary: The research found that cyclo[18]carbon has a strong tendency to adsorb small molecules in its condensed phase, where dispersion attraction plays a leading role in binding interactions and the electrostatic effect also influences the configuration of molecular complexes. Additionally, two cyclo[18]carbon molecules can form a stable dimer through pi-pi stacking effect.

CARBON (2021)

Article Chemistry, Multidisciplinary

Vibrational Spectra and Molecular Vibrational Behaviors of All-Carboatomic Rings, cyclo[18]carbon and Its Analogues

Zeyu Liu et al.

Summary: The vibrational spectra of cyclo[18]carbon and its analogues, cyclo[2n]carbon (n=3 to 15), were carefully simulated and characterized. The in-plane C-C stretching vibrations show strong rigidity, while out-of-plane motions seem to be extremely flexible. The solvation effect can enhance signal strengths of the vibrational spectra, but does not evidently change the shape of the spectral curves.

CHEMISTRY-AN ASIAN JOURNAL (2021)

Article Chemistry, Physical

Ultrastrong Regulation Effect of the Electric Field on the All-Carboatomic Ring Cyclo[18]Carbon

Tian Lu et al.

Summary: In the Cyclo[18]carbon system, external electric field (EEF) has a significant impact on its shape, distribution of electrons, band structure, and optical properties. The regulation effect of EEF on its dipole polarization is particularly pronounced. By introducing divalent alkaline earth metal cation, it is feasible to achieve a stronger EEF with greater ease.

CHEMPHYSCHEM (2021)

Article Biochemistry & Molecular Biology

Comment on Theoretical investigation on bond and spectrum of cyclo[18]carbon (C18) with sp-hybridized

Zeyu Liu et al.

Summary: The paper by Shuhong Xu et al. on cyclo[18]carbon has errors in calculation strategy, analysis methods, and data, leading to misleading statements and unconvincing conclusions. This critique aims to point out these inadequacies and offer alternative perspectives to help researchers better understand this system and its analogues.

JOURNAL OF MOLECULAR MODELING (2021)

Article Materials Science, Multidisciplinary

Giant Switching Effect and Spintronic Transport Properties in Cyclo[18]carbon-Based Molecular Devices

Lu Hou et al.

Summary: In this study, a novel molecular spin-filtering device utilizing the C-18 ring sandwiched between two zigzag-edged graphene nanoribbons (ZGNRs) was investigated. The spin-polarized current can be controlled by adjusting the magnetic configuration of the electrodes, and a strong bimolecular configuration switching effect can be achieved by inserting a metal carbon chain between nonmagnetic ZGNRs and C-18. These results provide theoretical guidance for the design of next-generation carbon-based molecular spintronic devices.

PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS (2021)

Editorial Material Materials Science, Multidisciplinary

Comment on 18 and 12-Member carbon rings (cyclo[n]carbons) - A density functional study

Tian Lu et al.

Summary: Researchers have questioned the study by Iyakutti and colleagues on the characteristics and interactions of cyclo[12]carbon, cyclo[18]carbon, and graphene, using a more reliable calculation model and novel analysis methods to provide complementary viewpoints.

MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS (2021)

Article Multidisciplinary Sciences

Strong Interaction between Cyclo[18]Carbon and Graphene

Jialu L. Chen et al.

Summary: The recent observation of cyclo[18]carbon by atomic force microscopy has sparked wide interest, with studies focusing on its electronic structures, adsorption properties, and interaction with graphene. Despite some researchers' incorrect structure calculations, accurate calculations for the system are still necessary to ensure large adsorption energy and graphene's potential for isolating C-18 molecules.

ADVANCED THEORY AND SIMULATIONS (2021)

Article Chemistry, Multidisciplinary

Carbon Tunneling in the Automerization of Cyclo[18]carbon

Ashim Nandi et al.

CHEMISTRY-A EUROPEAN JOURNAL (2020)

Article Chemistry, Physical

Diverse Transport Behaviors in Cyclo[18]carbon-Based Molecular Devices

Lishu Zhang et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

Article Chemistry, Multidisciplinary

Achieving Adaptive Aromaticity in Cyclo[10]carbon by Screening Cyclo[n]carbon (n=8-24)

Chenshu Dai et al.

CHEMISTRY-AN ASIAN JOURNAL (2020)

Article Chemistry, Multidisciplinary

Cyclo[18]carbon: the smallest all-carbon electron acceptor

Anton J. Stasyuk et al.

CHEMICAL COMMUNICATIONS (2020)

Article Chemistry, Physical

Rational design and resolution of the mystery of the structure of Cyclo[18]carbon

Mohammad Z. Rahman et al.

JOURNAL OF MATERIALS CHEMISTRY A (2020)

Article Chemistry, Multidisciplinary

Vibrational spectra and chemical imaging of cyclo[18]carbon by tip enhanced Raman spectroscopy

Shafqat Hussain et al.

CHEMICAL COMMUNICATIONS (2020)

Article Multidisciplinary Sciences

An sp-hybridized molecular carbon allotrope, cyclo[18]carbon

Katharina Kaiser et al.

SCIENCE (2019)

Article Chemistry, Physical

Cyclo[18]carbon: Insight into Electronic Structure, Aromaticity, and Surface Coupling

Glib V. Baryshnikov et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)

Editorial Material Chemistry, Multidisciplinary

Cyclo[18]carbon, the Newest Member of the Family of Carbon Allotropes

Michael M. Haley

Article Chemistry, Physical

The Nature of One-Dimensional Carbon: Polyynic versus Cumulenic

Christian Neiss et al.

CHEMPHYSCHEM (2014)

Article Chemistry, Multidisciplinary

Coinage Metals Binding as Main Group Elements: Structure and Bonding of the Carbene Complexes [TM(cAAC)2) and [TM(cAAC)2]+ (TM = Cu, Ag, Au)

Paul Jerabek et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)

Article Chemistry, Physical

Widening or Lengthening? Enhancing the First Hyperpolarizability of Tubiform Multilithium Salts

Hong-Liang Xu et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2011)

Article Chemistry, Multidisciplinary

Double Aromaticity and Ring Currents in All-Carbon Rings

Patrick W. Fowler et al.

CHEMISTRY-A EUROPEAN JOURNAL (2009)

Article Chemistry, Physical

Lithiation and Li-Doped Effects of [5]Cyclacene on the Static First Hyperpolarizability

Hong-Liang Xu et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2009)

Article Chemistry, Physical

Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections

Jeng-Da Chai et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Everyman's derivation of the theory of atoms in molecules

Richard F. W. Bader

JOURNAL OF PHYSICAL CHEMISTRY A (2007)