منابع مشابه
Calcium-decorated carbyne networks as hydrogen storage media.
Among the carbon allotropes, carbyne chains appear outstandingly accessible for sorption and very light. Hydrogen adsorption on calcium-decorated carbyne chain was studied using ab initio density functional calculations. The estimation of surface area of carbyne gives the value four times larger than that of graphene, which makes carbyne attractive as a storage scaffold medium. Furthermore, cal...
متن کاملPhotochemistry of Osmium-Carbyne Complexes
Upon charge transfer (Os to carbyne) excitation the carbyne complexes Os(CPh)(CO)(PPh3)2Cl and [Os(CPh)(CO)2(PPh3)2]+ with Ph = C6H5 are converted to the carbene complex Os(CHPh)(CO)(PPh3)2Cl2 in solutions containing HCl. It is suggested that the relaxed CT state can be described as square-pyramidal Os(II) complex containing a bent carbyne ligand which carries a lone pair at the coordinating ca...
متن کاملThermomechanical Stability of Carbyne-Based Nanodevices
An approach is developed to predict stability of carbyne-based nanodevices. Within this approach, the thermo-fluctuation model of instability and break of contact bond in nanodevices, containing carbyne chains and graphene sheets, is offered. Unlike the conventional models, it does not include empirical constants. The results of DFT calculations are used as initial data for this model. Possibil...
متن کاملThe minimal nanowire: Mechanical properties of carbyne
Advances in molecular assembly are converging to an ultimate in atomistic precision —nanostructures built by single atoms. Recent experimental studies confirm that single chains of carbon atoms —carbyne— exist in stable polyyne structures and can be synthesized, representing the minimal possible nanowire. Here we report the mechanical properties of carbyne obtained by first-principles–based Rea...
متن کاملThermal stability of idealized folded carbyne loops
Self-unfolding items provide a practical convenience, wherein ring-like frames are contorted into a state of equilibrium and subsequently pop up' or deploy when perturbed from a folded structure. Can the same process be exploited at the molecular scale? At the limiting scale is a closed chain of single atoms, used here to investigate the limits of stability of such folded ring structures via f...
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ژورنال
عنوان ژورنال: Dalton Transactions
سال: 2020
ISSN: 1477-9226,1477-9234
DOI: 10.1039/d0dt02809f