Coinage metal (4, 4) nanotubes, simulated by first-principles calculations

Wei Fa, Jian Zhou, Jinming Dong, Y. Kawazoe

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)


The structural stability of coinage metal nanotubes with a square cross-section has been investigated by the first-principles numerical simulations. In addition to the reported (4, 4) silver tube, it is found that the hollow (4, 4) copper and gold nanotubes can also be formed by applying an appropriate stress to an 8A8B fcc wire. The stability of these coinage metal (4, 4) nanotubes, formed by tip-stretching the wires, has been explained by a local minimum in the string tension variation with their tube lengths. Interestingly, we have explained why a low-stress stretching is needed to obtain the (4, 4) Cu tube in contrast to a higher one for both the (4, 4) Ag and Au tubes due to the larger stiffness coefficient of copper than those of silver and gold, which could be proved by future experiments.

Original languageEnglish
Article number244504
JournalJournal of Chemical Physics
Issue number24
Publication statusPublished - 2011 Jun 28


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