title: Establishing the Accuracy of Broadly Used Density Functionals in Describing Bulk Properties of Transition Metals.
abstract: 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.
authors.affiliation: Departament de Química Física and Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, c/Martí i Franquès 1, 08028, Barcelona, Spain.|Department of Chemistry and Center of Nanotechnology, Kasetsart University, Bangkok 10900, Thailand.|Center for Advanced Studies in Nanotechnology and Its Applications in Chemical, Food and Agricultural Industries, Kasetsart University, Bangkok 10900, Thailand.|NANOTEC Center for the Design of Nanoscale Materials for Green Nanotechnology Kasetsart University, Bangkok 10900, Thailand.
authors.forename: Patanachai
authors.initials: P
authors.lastname: Janthon
authors.affiliation: Departament de Química Física and Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, c/Martí i Franquès 1, 08028, Barcelona, Spain.
authors.forename: Sergey M
authors.initials: SM
authors.lastname: Kozlov
authors.affiliation: Departament de Química Física and Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, c/Martí i Franquès 1, 08028, Barcelona, Spain.
authors.forename: Francesc
authors.initials: F
authors.lastname: Viñes
authors.affiliation: Department of Chemistry and Center of Nanotechnology, Kasetsart University, Bangkok 10900, Thailand.|Center for Advanced Studies in Nanotechnology and Its Applications in Chemical, Food and Agricultural Industries, Kasetsart University, Bangkok 10900, Thailand.|NANOTEC Center for the Design of Nanoscale Materials for Green Nanotechnology Kasetsart University, Bangkok 10900, Thailand.
authors.forename: Jumras
authors.initials: J
authors.lastname: Limtrakul
authors.affiliation: Departament de Química Física and Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, c/Martí i Franquès 1, 08028, Barcelona, Spain.
authors.forename: Francesc
authors.initials: F
authors.lastname: Illas