Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 9, Issue 3, Pages 1631-1640Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct3010326
Keywords
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Funding
- Spanish MICINN [FIS2008-02238, JCI-2010-06372]
- MINCECO [CTQ2012-30751]
- Generalitat de Catalunya [2009SGR1041, XRQTC]
- National Science and Technology Development Agency (NSTDA)
- NANOTEC Center for the Design of Nanoscale Materials for Green Nanotechnology
- Kasetsart University Research and Development Institute (KURD, the Commission on Higher Education, Ministry of Education (the National Research University Project of Thailand (NRU)
- Office of the Higher Education Commission, Thailand
- Spanish Ministerio de Educacion, Cultura y Deporte [AP2009-3379]
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The performance of various commonly used density functionals is established by comparing calculated values of atomic structure data, cohesive energies, and bulk moduli of all transition metals to available experimental data. The functionals explored are the Ceperley-Alder (CA), Vosko-Wilk-Nussair (VWN) implementation of the Local Density Approximation (LDA); the Perdew-Wang (PW91) and Perdew-Burke-Ernzerhof (PBE) forms of the Generalized Gradient Approximation (GGA), and the RPBE and PBEsol modifications of PBE, aimed at better describing adsorption energies and bulk solid lattice properties, respectively. The present systematic study shows that PW91 and PBE consistently provide the smallest differences between the calculated and experimental values. Additional calculations of the (111) surface energy of several face centered cubic (fcc) transition metals reveal that LDA produces the most accurate results, while all other functionals significantly underestimate the experimental values. RPBE severely underestimates surface energy, which may be the origin for the reduced surface chemical activity and the better performance of RPBE describing adsorption energies.
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