scholarly journals A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

2006 ◽  
Vol 125 (19) ◽  
pp. 194101 ◽  
Author(s):  
Yan Zhao ◽  
Donald G. Truhlar
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Local Density ◽  
Noncovalent Interactions ◽  
Main Group ◽  
Metal Bonding ◽  
Thermochemical Kinetics ◽  
Local Density Functional ◽  
Transition Metal Bonding

scholarly journals Revised M06 density functional for main-group and transition-metal chemistry

2018 ◽  
Vol 115 (41) ◽  
pp. 10257-10262 ◽  
Author(s):  
Ying Wang ◽  
Pragya Verma ◽  
Xinsheng Jin ◽  
Donald G. Truhlar ◽  
Xiao He
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Noncovalent Interactions ◽  
Molecular Data ◽  
Main Group ◽  
Molecular Structures ◽  
Transition Metal Chemistry ◽  
Excitation Energies ◽  
Metal Chemistry ◽  
Hartree Fock

We present a hybrid metageneralized-gradient-approximation functional, revM06, which is based on adding Hartree–Fock exchange to the revM06-L functional form. Compared with the original M06 suite of density functionals, the resulting revM06 functional has significantly improved across-the-board accuracy for both main-group and transition-metal chemistry. The revM06 functional improves on the M06-2X functional for main-group and transition-metal bond energies, atomic excitation energies, isomerization energies of large molecules, molecular structures, and both weakly and strongly correlated atomic and molecular data, and it shows a clear improvement over M06 and M06-2X for noncovalent interactions, including smoother potential curves for rare-gas dimers. The revM06 functional also predicts more accurate results than M06 and M06-2X for most of the outside-the-training-set test sets examined in this study. Therefore, the revM06 functional is well-suited for a broad range of chemical applications for both main-group and transition-metal elements.

Computational Density Functional Study of Polypyrrolic Macrocycles: Analysis of Actinyl-Oxo to 3d Transition Metal Bonding

2008 ◽  
Vol 47 (24) ◽  
pp. 11583-11592 ◽  
Author(s):  
Joel J. Berard ◽  
Georg Schreckenbach ◽  
Polly L. Arnold ◽  
Dipti Patel ◽  
Jason B. Love
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Metal Bonding ◽  
Transition Metal Bonding

Magnetic Properties of Embedded Rh Clusters in Ni Matrix

1995 ◽  
Vol 384 ◽  
Author(s):  
Zhi-Qiang Li ◽  
Yuichi Hashi ◽  
Jing-Zhi Yu ◽  
Kaoru Ohno ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Magnetic Moments ◽  
Functional Formalism ◽  
Rhodium Clusters ◽  
Spin Polarized ◽  
Local Density Functional

ABSTRACTThe electronic structure and magnetic properties of rhodium clusters with sizes of 1 - 43 atoms embedded in the nickel host are studied by the first-principles spin-polarized calculations within the local density functional formalism. Single Rh atom in Ni matrix is found to have magnetic moment of 0.45μB. Rh13 and Rhl 9 clusters in Ni matrix have lower magnetic moments compared with the free ones. The most interesting finding is tha.t Rh43 cluster, which is bulk-like nonmagnetic in vacuum, becomes ferromagnetic when embedded in the nickel host.

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