The puzzling stability of monatomic gold wires

被引:119
作者
Torres, JA
Tosatti, E [1 ]
Dal Corso, A
Ercolessi, F
Kohanoff, JJ
Di Tolla, FD
Soler, JM
机构
[1] Abdus Salaam Int Ctr Theoret Phys, Trieste, Italy
[2] SISSA, Int Sch Adv Studies, Trieste, Italy
[3] INFM, Trieste, Italy
[4] Univ Autonoma Madrid, Dept Fis Mat Condensada, Madrid, Spain
关键词
monatomic gold wires; thermodynamic theory; density functional calculations; computer simulations;
D O I
10.1016/S0039-6028(99)00333-7
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We have examined theoretically the spontaneous thinning process of tip-suspended nanowires, and subsequently studied the structure and stability of the monatomic gold wires recently observed by transmission electron microscopy. The methods used include thermodynamics, classical many-body force simulations, local density and generalized gradient electronic structure calculations as well as ab initio simulations including the two tips. The wire thinning is well explained in terms of a thermodynamic tip suction driving migration of surface atoms from the wire to the tips. For the same reason the monatomic wire becomes progressively stretched. Surprisingly, however, all calculations so far indicate that the stretched monatomic gold wire should be unstable against breaking, contrary to the apparent experimental stability. The possible reasons for this stability are discussed. (C) 1999 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:L441 / L446
页数:6
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