Mechanical properties of carbynes investigated by ab initio total-energy calculations

被引：39

作者：

Castelli, Ivano E. ^{[1
]}

Salvestrini, Paolo ^{[2
]}

Manini, Nicola ^{[3
,4
]}

机构：

[1] Tech Univ Denmark, Dept Phys, Ctr Atom Scale Mat Design, DK-2800 Lyngby, Denmark

[2] CNR, IFN, Sez Milano, I-20133 Milan, Italy

[3] Univ Milan, Dipartimento Fis, I-20133 Milan, Italy

[4] Univ Milan, ETSF, Milan, Italy

来源：

PHYSICAL REVIEW B | 2012年 / 85卷 / 21期

关键词：

GENERALIZED GRADIENT APPROXIMATION; LINEAR CARBON CHAINS; NANOTUBES; POLYYNES;

D O I：

10.1103/PhysRevB.85.214110

中图分类号：

T [工业技术];

学科分类号：

120111 [工业工程];

摘要：

As sp carbon chains (carbynes) are relatively rigid molecular objects, can we exploit them as construction elements in nanomechanics? To answer this question, we investigate their remarkable mechanical properties by ab initio total-energy simulations. In particular, we evaluate their linear response to small longitudinal and bending deformations and their failure limits for longitudinal compression and elongation.

引用

页数：5

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