Title of article :
Spatial configurations of monoatomic gold chains
Author/Authors :
Skorodumova، نويسنده , , N.V. and Simak، نويسنده , , S.I.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2000
Abstract :
The equilibrium configurations for an infinite gold chain depending upon stretching and compressing are investigated. We show that there are two structural rearrangements the chain may undergo. The stretched chain shows a strong tendency to dimerization accompanied by a large energy gain whereas the compressed chain prefers a planar zigzag configuration. Electronic structure and its influence on the stability of the chain are discussed.
Journal title :
Computational Materials Science
Journal title :
Computational Materials Science