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Gan LY, Tian RY, Yang XB, et al. Surface structure and phase transition of K adsorption on Au(111): by ab initio atomistic thermodynamics. J Chem Phys. 2012;136(4):044510doi: 10.1063/1.3678842.
Gan, L. Y., Tian, R. Y., Yang, X. B., & Zhao, Y. J. (2012). Surface structure and phase transition of K adsorption on Au(111): by ab initio atomistic thermodynamics. The Journal of chemical physics, 136(4), 044510. https://doi.org/10.1063/1.3678842
Gan, Li-Yong, et al. "Surface structure and phase transition of K adsorption on Au(111): by ab initio atomistic thermodynamics." The Journal of chemical physics vol. 136,4 (2012): 044510. doi: https://doi.org/10.1063/1.3678842
Gan LY, Tian RY, Yang XB, Zhao YJ. Surface structure and phase transition of K adsorption on Au(111): by ab initio atomistic thermodynamics. J Chem Phys. 2012 Jan 28;136(4):044510. doi: 10.1063/1.3678842. PMID: 22299894.
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J Chem Phys. 2012 Jan 28;136(4):044510. doi: 10.1063/1.3678842.

Surface structure and phase transition of K adsorption on Au(111): by ab initio atomistic thermodynamics.

The Journal of chemical physics

Li-Yong Gan, Ren-Yu Tian, Xiao-Bao Yang, Yu-Jun Zhao

Affiliations

  1. Department of Physics, South China University of Technology, Guangzhou 510640, People's Republic of China.

PMID: 22299894 DOI: 10.1063/1.3678842

Abstract

We studied the interactions between atomic potassium (K) and Au(111) at a range of coverage (i.e., Θ(K) = 0.11-0.5 monolayer (ML)) by ab initio atomic thermodynamics. For K on-surface adsorption, we found that K energetically favors the three-fold hollow sites (fcc or hcp), while the most significant surface rumpling was obtained at the atop sites. The incorporation of gold atoms in the adsorbate layer gradually becomes energetically favorable with increasing K coverage. We proposed a possible model with a stoichiometry of K(2)Au for the (2 × 2)-0.5 ML phase observed in lower energy electron diffraction (LEED): one K at atop site and the other K as well as one Au adatom at the second-nearest fcc/hcp and hcp/fcc, respectively. Clear theoretical evidences were given for the ionic interaction of K on Au surface. Additionally, phase transitions were predicted based on chemical potential equilibrium of K, largely in line with the earlier reported LEED observations: the clean surface → (√3 × √3)R30° → (2 × 2), and (2 × 2) → (√3 × √3)R30° reversely at an elevated temperature.

© 2012 American Institute of Physics

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