Density functionals Becke-88 functional

Perez-Jordy J M and Becke A D 1995 A density functional study of van der Waals forces rare gas diatomics Chem. Phys. Lett. 233 134... 

Becke A D 1995 Exchange-correlation approximations in density-functional theory Modern Eiectronic Structure Theory vol 2, ed D R Yarkony (Singapore World Scientific) pp 1022-46... 

B3LYP Becke-style 3-Parameter Density Functional Theory Through 2nd derivatives (using the Lee-Yang-Parr correlation functional) ... 

A. D. Becke, Density-functional thermochemistry. III. The role of exact exchange, /. Chem. Phys., 98, 5648 (1993). 

Assuming that substituted Sb at the surface may work as catalytic active site as well as W, First-principles density functional theory (DFT) calculations were performed with Becke-Perdew [7, 9] functional to evaluate the binding energy between p-xylene and catalyst. Scalar relativistic effects were treated with the energy-consistent pseudo-potentials for W and Sb. However, the binding strength with p-xylene is much weaker for Sb (0.6 eV) than for W (2.4 eV), as shown in Fig. 4. 

Becke, A. D., 1986, Density Functional Calculations of Molecular Bond Energies , J. Chem Phys., 84, 4524. 

Becke, A. D., 1988b, Density-Functional Exchange-Energy Approximation With Correct Asymptotic Behavior , Phys. Rev. A, 38, 3098. 

Becke, A. D., 1989, Basis-Set-Free Density-Functional Quantum Chemistry , Int. J. Quant. Chem. Symp., 23, 599. 

Becke, A. D., 1995, Exchange-Correlation Approximations in Density-Functional Theory in Modem Electronic Structure Theory, Part II, Yarkony, D. R., World Scientific, Singapore. 

Dickson, R. M., Becke, A. D., 1993, Basis-set-free Local Density-Functional Calculations of Geometries of... 

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