Carbyne,the linear chain of carbon,promises the strongest and toughest material but possesses a Peierls instability(alternating single-bonds and triple-bonds)that reduces its strength and toughness.Herein,we computati...Carbyne,the linear chain of carbon,promises the strongest and toughest material but possesses a Peierls instability(alternating single-bonds and triple-bonds)that reduces its strength and toughness.Herein,we computationally found that the gravimetric strength,strain-to-failure,and gravimetric toughness can be improved from 74 GPa·g^(-1)·cm^(3),18%,and 9.4 k J·g^(-1)for pristine carbyne to the highest values of 106 GPa·g^(-1)·cm^(3),26%,and 19.0 k J·g^(-1)for carbyne upon hole injection of+0.07 e/atom,indicating the charged carbyne with record-breaking mechanical performance.Based on the analyses of the atomic and electronic structures,the underlying mechanism behind the record-breaking mechanical performance was revealed as the suppressed and even eliminated bond alternation of carbyne upon charge injection.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant Nos.12172261 and 11972263)
文摘Carbyne,the linear chain of carbon,promises the strongest and toughest material but possesses a Peierls instability(alternating single-bonds and triple-bonds)that reduces its strength and toughness.Herein,we computationally found that the gravimetric strength,strain-to-failure,and gravimetric toughness can be improved from 74 GPa·g^(-1)·cm^(3),18%,and 9.4 k J·g^(-1)for pristine carbyne to the highest values of 106 GPa·g^(-1)·cm^(3),26%,and 19.0 k J·g^(-1)for carbyne upon hole injection of+0.07 e/atom,indicating the charged carbyne with record-breaking mechanical performance.Based on the analyses of the atomic and electronic structures,the underlying mechanism behind the record-breaking mechanical performance was revealed as the suppressed and even eliminated bond alternation of carbyne upon charge injection.
