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• W2052707193 abstract "We studied five alkaline earth dicarbide systems ${M}_{AE}{text{C}}_{2}$ (where ${M}_{AE}=text{Be-Ba}$) by using ab initio random structure search. For ${text{BeC}}_{2}$ and ${text{MgC}}_{2}$, the lowest energy and dynamically stable configuration consists of five-membered carbon rings connected to each other via an individual carbon atom, stabilized through the donation of electrons from the surrounding alkaline earth ions. For ${text{CaC}}_{2}$, ${text{SrC}}_{2}$, and ${text{BaC}}_{2}$, our study shows that the chain crystal structure is more stable than the predicted structure due to strains induced by the increasing size of alkaline earth metal ions. The reaction energies of the typical synthesis pathway are comparable to those calculated for the experimental reaction of the known chain-type structure. Finally, the proposed structure should be optically distinguishable due to a significantly narrower band gap." @default.
• W2052707193 created "2016-06-24" @default.
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• W2052707193 date "2010-09-21" @default.
• W2052707193 modified "2023-10-18" @default.
• W2052707193 title "One-dimensional polymeric carbon structure based on five-membered rings in alkaline earth metal dicarbides<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mtext>BeC</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mtext>MgC</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>" @default.
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• W2052707193 doi "https://doi.org/10.1103/physrevb.82.125439" @default.
• W2052707193 hasPublicationYear "2010" @default.
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