Regular Article

The European Physical Journal B

, 85:317

First online:

Bond order potential for gold

  • M. BackmanAffiliated withDepartment of Physics, University of HelsinkiDepartment of Materials Science and Engineering, University of Tennessee Email author 
  • , N. JuslinAffiliated withDepartment of Nuclear Engineering, University of Tennessee
  • , K. NordlundAffiliated withDepartment of Physics, University of Helsinki

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We develop an analytic bond order potential for modelling of gold. The bond order formalism includes bond angularity and offers an alternative approach to the embedded atom type potentials frequently used to describe metallic bonding. The advantage of the developed potential is that it can be extended to describe interactions with covalent materials. Experimental and ab initio data of gold properties is used to fit the potential and a good description of bulk and defect properties is achieved. We use the potential to simulate melting of nanoclusters and find that the experimentally observed size dependent melting behaviour is reproduced qualitatively.


Computational Methods