Computational Study of CO Reactivity with Nb3X Heteronuclear Clusters

2008 ◽  
Vol 61 (11) ◽  
pp. 854 ◽  
Author(s):  
Matthew A. Addicoat ◽  
Gregory F. Metha
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Computational Study ◽  
Binding Energies ◽  
Ionization Potentials ◽  
Electron Affinities ◽  
Heteronuclear Clusters ◽  
Equilibrium Structures

Density functional calculations were performed to determine the equilibrium structures, ionization potentials, and electron affinities of Nb3X clusters (X = Na, Al, Sc, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd). Pseudo-tetrahedral geometries were preferred for all Nb3X clusters except Nb3Cd. The equilibrium structures and binding energies of the associatively and dissociatively bound products of the Nb3X + CO reaction were calculated at the same level of theory. All clusters were found to thermodynamically dissociate CO. Only Nb3Al and Nb3Cd reduced the enthalpy of dissociation relative to Nb4, whereas all other heteroatoms increased it.

Applicability of optimal functional tuning in density functional calculations of ionization potentials and electron affinities of adenine–thymine nucleobase pairs and clusters

2015 ◽  
Vol 17 (6) ◽  
pp. 4337-4345 ◽  
Author(s):  
Haitao Sun ◽  
Shian Zhang ◽  
Zhenrong Sun
Keyword(s):  
Long Range ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Ionization Potentials ◽  
Electron Affinities ◽  
Vertical Ionization Potentials ◽  
Adenine Thymine

Successful application of optimally tuned long-range corrected functionals for calculation of vertical ionization potentials and electron affinities of various adenine–thymine nucleobase pairs and clusters is demonstrated.

ELECTRONIC STRUCTURES OF ENDOHEDRAL Sr@C60, Ba@C60, Fe@C60 and Mn@C60

1999 ◽  
Vol 13 (03n04) ◽  
pp. 97-101 ◽  
Author(s):  
JING LU ◽  
LIXIN GE ◽  
XINWEI ZHANG ◽  
XIANGENG ZHAO
Keyword(s):  
Electronic Structures ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Local Density ◽  
Ionization Potentials ◽  
Electron Affinities ◽  
Oxidation Number ◽  
Endohedral Fullerenes ◽  
Valence Electrons ◽  
Local Density Functional

Discrete-variational local density functional calculations on endoheral Sr @ C 60, Ba @ C 60, Fe @ C 60 and Mn @ C 60 are performed. The Sr (5s2) and Ba (6s2) atoms denote their two s valence electrons to the C 60 cage, described as [Formula: see text] and [Formula: see text]. The Fe (3d64s2) and Mn (3d54s2) atom are in only +1 valence, rather small oxidation number. The electron affinities and ionization potentials of the four endohedral fullerenes are given.

A computational study of the catalytic aerobic epoxidation of propylene over the coordinatively unsaturated metal–organic framework Fe3(btc)2: formation of propylene oxide and competing reactions

2018 ◽  
Vol 20 (9) ◽  
pp. 6726-6734 ◽  
Author(s):  
Thana Maihom ◽  
Montree Sawangphruk ◽  
Michael Probst ◽  
Jumras Limtrakul
Keyword(s):  
Propylene Oxide ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Computational Study ◽  
Metal Organic Framework ◽  
Epoxidation Of Propylene ◽  
Metal Organic ◽  
Competing Reactions ◽  
Organic Framework

The aerobic epoxidation of propylene over the metal–organic framework Fe3(btc)2 (btc = 1,3,5-benzentricarboxylate) as catalyst has been investigated by means of density functional calculations.

Computational study of Mg insertion into amorphous silicon: advantageous energetics over crystalline silicon for Mg storage

2013 ◽  
Vol 1540 ◽  
Author(s):  
Fleur Legrain ◽  
Oleksandr I. Malyi ◽  
Teck L. Tan ◽  
Sergei Manzhos
Keyword(s):  
Density Functional ◽  
Nearest Neighbor ◽  
Defect Formation ◽  
Crystalline Silicon ◽  
Computational Study ◽  
Binding Energies ◽  
Functional Theory ◽  
Wide Range ◽  
Insertion Sites ◽  
Formation Energies

ABSTRACTWe show in a theoretical density functional theory study that amorphous Si (a-Si) has more favorable energetics for Mg storage compared to crystalline Si (c-Si). Specifically, Mg and Li insertion is compared in a model a-Si simulation cell. Multiple sites for Mg insertion with a wide range of binding energies are identified. For many sites, Mg defect formation energies are negative, whereas they are positive in c-Si. Moreover, while clustering in c-Si destabilizes the insertion sites (by about 0.1/0.2 eV per atom for nearest-neighbor Li/Mg), it is found to stabilize some of the insertion sites for both Li (by up to 0.27 eV) and Mg (by up to 0.35 eV) in a-Si. This could have significant implications on the performance of Si anodes in Mg batteries.

The Structural Stabilities and Electronic Properties of Orthorhombic and Rhombohedral LaCrO3 — A First-Principles Study

2012 ◽  
Vol 622-623 ◽  
pp. 734-738
Author(s):  
Qing Gong Song ◽  
Ling Ling Song ◽  
Hui Zhao ◽  
Tong Wei ◽  
Jian Hai Kang
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Energy Gap ◽  
Ceramic Materials ◽  
Binding Energies ◽  
Nano Materials ◽  
Functional Theory ◽  
Self Consistent Field ◽  
Wide Energy ◽  
Equilibrium Structures

The equilibrium structures of orthorhombic LaCrO3(O-LaCrO3) and rhombohedral LaCrO3(R-LaCrO3) crystals were investigated by using the plane-wave self consistent field (PWSCF) method based on density functional theory (DFT). The optimized lattice parameters for both phases are in accordance with experimental results reported in literature, confirming the reliability of LSDA+U scheme used in the calculations. We have quantificationally investigated the binding energies and electronic properties of these two types of LaCrO3crystals. The negative total energy and binding energies indicate the ground state property and the good structrual stability of O-LaCrO3crystal, which is important for the preparation of nano materials, the synthesis of ceramic materials made of doped O-LaCrO3crytals, as well as their applications in high technology fields, and predict the metastable property of R-LaCrO3crystal. Furthermore, the band structures show that O-LaCrO3is a direct semiconductor with wide energy gap, while R-LaCrO3is an indirect semiconductor with narrow energy gap. The interaction between Cr and O atoms in O-LaCrO3crystal possesses the character of covalent bonding.

scholarly journals Electron affinities of the first- and second-row atoms: Benchmarkab initioand density-functional calculations

1999 ◽  
Vol 60 (2) ◽  
pp. 1034-1045 ◽  
Author(s):  
Glênisson de Oliveira ◽  
Jan M. L. Martin ◽  
Frank de Proft ◽  
Paul Geerlings
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Electron Affinities
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