Effect of coordination on bond properties: A first principles study

Bulletin of materials science

Shobhana Narasimhan¹  Jaita Paul¹ 

[1] Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore 560 064, India$$Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore 560 064, IndiaTheoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore 560 064, India$$

关键词: Coordination number;    bond length;    force constant;    binding curve;    density functional theory.;   

DOI  :  

学科分类：材料工程

来源: Indian Academy of Sciences

【 摘 要 】

We have used density functional theory to obtain the binding curves for a variety of hypothetical periodic structures of Al, Si, Pb, Sn and Au. Upon examining the resulting database of results for equilibrium bond lengths and radial force constants (within a nearest-neighbour model), we find that both decrease smoothly as coordination is reduced. The effect of dimensionality appears to be small. We find that the force constants at equilibrium vary as the inverse eighth power of the equilibrium bond length. We also find evidence that the force constants are sensitive only to the bond length, and not to the coordination number. We believe these results will be useful in formulating interatomic potentials, e.g., for nanosystems.

【 授权许可】

Unknown