Binding energies, molecular structures, and vibrational frequencies of transition metal carbonyls using density functional theory with gradient corrections

1994 ◽  
Vol 100 (8) ◽  
pp. 5785-5791 ◽  
Author(s):  
Bernard Delley ◽  
Michael Wrinn ◽  
Hans Peter Lüthi
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Vibrational Frequencies ◽  
Binding Energies ◽  
Molecular Structures ◽  
Metal Carbonyls ◽  
Functional Theory ◽  
Gradient Corrections ◽  
Transition Metal Carbonyls

Density Functional Theory Study of the Interaction of Nitric Oxide with 3D Transition Metal Dimers

2014 ◽  
Vol 804 ◽  
pp. 145-148 ◽  
Author(s):  
Jing Nie ◽  
Rui Jie Li ◽  
Li Jun He ◽  
Jin Li
Keyword(s):  
Nitric Oxide ◽  
Density Functional Theory ◽  
Transition Metal ◽  
Periodic Table ◽  
Density Functional ◽  
Vibrational Frequencies ◽  
Binding Energies ◽  
Functional Theory ◽  
Experimental Values ◽  
The Right

Density-functional theory (DFT) has been used to calculate the interaction of nitric oxide with 3d metal dimers (scandium through zinc) and determine the ground-state geometrical configurations and vibrational frequencies. Results are compared to the relevant experimental values and to other theoretical investigations when available, and the overall agreement has been obtained. On going from left to right side of the Periodic Table, the preference for the coordination mode of NO to transition-metal dimers is from side-on-bonded mode (Sc, Ti, V), via semibridging (Cr), to end-on-bonded mode (Mn, Fe, Co, Ni, Cu). The N-O stretching vibrational frequencies in the ground states of M2NO (M = Sc to Zn) increase generally from the left to the right side of the Periodic Table, whereas the N-O bond lengths decrease generally. The binding energies exhibit an overall decrease trend. These general trends in the interaction of nitric oxide with 3d metal dimers mirror the main features of NO adsorption on transition metal surfaces.

scholarly journals Including dispersion interactions in the ONETEP program for linear-scaling density functional theory calculations

2008 ◽  
Vol 465 (2103) ◽  
pp. 669-683 ◽  
Author(s):  
Quintin Hill ◽  
Chris-Kriton Skylaris
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Computational Cost ◽  
Density Functional Theory Calculations ◽  
Binding Energies ◽  
Molecular Structures ◽  
Dispersion Interactions ◽  
Biomolecular Systems ◽  
Functional Theory ◽  
High Level

While density functional theory (DFT) allows accurate quantum mechanical simulations from first principles in molecules and solids, commonly used exchange-correlation density functionals provide a very incomplete description of dispersion interactions. One way to include such interactions is to augment the DFT energy expression by damped London energy expressions. Several variants of this have been developed for this task, which we discuss and compare in this paper. We have implemented these schemes in the ONETEP program, which is capable of DFT calculations with computational cost that increases linearly with the number of atoms. We have optimized all the parameters involved in our implementation of the dispersion correction, with the aim of simulating biomolecular systems. Our tests show that in cases where dispersion interactions are important this approach produces binding energies and molecular structures of a quality comparable with high-level wavefunction-based approaches.

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