Density functional theory (DFT)-based modified embedded atom method potentials: Bridging the gap between nanoscale theoretical simulations and DFT calculations

2010 ◽  
Vol 53 (2) ◽  
pp. 411-418 ◽  
Author(s):  
Fan Yang ◽  
YuWen Liu ◽  
LiHui Ou ◽  
Xin Wang ◽  
ShengLi Chen
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Embedded Atom Method ◽  
Functional Theory ◽  
Embedded Atom ◽  
Modified Embedded Atom Method ◽  
Theoretical Simulations

Classical Interatomic Potential for Nb-Alumina Interfaces

2000 ◽  
Vol 654 ◽  
Author(s):  
K. Albe ◽  
R. Benedek ◽  
D. N. Seidman ◽  
R.S. Averback
Keyword(s):  
Density Functional ◽  
Large Scale ◽  
Interatomic Potential ◽  
Local Density ◽  
Embedded Atom Method ◽  
Metal Interface ◽  
Functional Theory ◽  
Embedded Atom ◽  
Local Density Functional Theory ◽  
Modified Embedded Atom Method

AbstractA modified-embedded-atom-method (MEAM) potential is derived for the ternary system Al-O-Nb in order to simulate the model oxide-metal interface sapphire-niobium. In the present work, MEAM parameters for Al and O given by Baskes were adopted, and the parameters for Nb are adjusted to match experimental data for pure Nb and calculated properties for Nb oxides and aluminides. The properties for niobium oxides and aluminides were obtained from local- density-functional-theory (LDFT) calculations. The resultant potential was tested in simulations for the Nb(111)/α -alumina(0001) interface. MEAM predictions of the work of separation and the interlayer relaxations for two interface terminations are in excellent agreement with LDFT calculations. The MEAM potential therefore appears suitable for large-scale computer simulation of oxide-metal interface properties.

γ-Valerolactone-Introduced Controlled-Isomerization of Glucose for Lactic Acid Production over Sn-Beta Catalyst

2021 ◽  
Author(s):  
Xinpeng Zhao ◽  
Zhimin Zhou ◽  
hu luo ◽  
Yanfei Zhang ◽  
Wang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lactic Acid ◽  
Dft Calculations ◽  
Acid Production ◽  
Density Functional ◽  
Lactic Acid Production ◽  
Hydrothermal Conversion ◽  
Functional Theory ◽  
Environment Friendly

Combined experiments and density functional theory (DFT) calculations provided insights into the role of the environment-friendly γ-valerolactone (GVL) as a solvent in the hydrothermal conversion of glucose into lactic acid...

Mechanistic understanding of the Cu(i)-catalyzed domino reaction constructing 1-aryl-1,2,3-triazole from electron-rich aryl bromide, alkyne, and sodium azide: a DFT study

2021 ◽  
Author(s):  
Hanlin Gan ◽  
Liang Peng ◽  
Feng Long Gu
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Sodium Azide ◽  
Density Functional ◽  
Dft Study ◽  
Domino Reaction ◽  
Aryl Bromide ◽  
Functional Theory ◽  
Mechanistic Understanding

The mechanism of the Cu(i)-catalyzed domino reaction furnishing 1-aryl-1,2,3-triazole assisted by CuI and 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) is explored with density functional theory (DFT) calculations.

scholarly journals Density functional theory (DFT) calculations of VI/V reduction potentials of uranyl coordination complexes in non-aqueous solutions

2019 ◽  
Vol 21 (6) ◽  
pp. 3227-3241 ◽  
Author(s):  
Krishnamoorthy Arumugam ◽  
Neil A. Burton
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Aqueous Solutions ◽  
Density Functional ◽  
Coordination Complexes ◽  
Dft Study ◽  
Redox Behavior ◽  
Functional Theory ◽  
Reduction Potentials ◽  
Uranium Complexes

Of particular interest within the +6 uranium complexes is the linear uranyl(vi) cation and it forms numerous coordination complexes in solution and exhibits incongruent redox behavior depending on coordinating ligands. This DFT study predicts VI/V reduction potentials of a range of uranyl(vi) complexes in non-aqueous solutions within ∼0.10−0.20 eV of experiment.

scholarly journals Iron(II) complexes of dimethyltriazacyclophane

2018 ◽  
Vol 74 (12) ◽  
pp. 1641-1649
Author(s):  
Wei-Tsung Lee ◽  
Matthias Zeller ◽  
David Upp ◽  
Yuliya Politanska ◽  
Doug Steinman ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Dft Calculations ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Coordination Mode ◽  
Functional Theory ◽  
Metal Centers ◽  
Bonding Interaction

Treatment of the ortho-triazacyclophane 1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-triene [(C6H5)3(NH)(NCH3)2, L1] with Fe[N(SiMe3)2]2 yields the dimeric iron(II) complex bis(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido)bis[(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido)iron(II)], [Fe(C20H18N3)4] or Fe2(L1)4 (9). Dissolution of 9 in tetrahydrofuran (THF) results in solvation by two THF ligands and the formation of a simpler monoiron complex, namely bis(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido-κN 7)bis(tetrahydrofuran-κO)iron(II), [Fe(C20H18N3)2(C4H8O)2] or (L1)2Fe(THF)2 (10). The reaction is reversible and 10 reverts in vacuo to diiron complex 9. In the structures of both 9 and 10, the monoanionic triazacyclophane ligand L1− is observed in only the less-symmetric saddle conformation. No bowl-shaped crown conformers are observed in the solid state, thus preventing chelating κ3-coordination to the metal as had been proposed earlier based on density functional theory (DFT) calculations. Instead, the L1− ligands are bound in either a η2-chelating fashion through the amide and one amine donor (for one of the four ligands of 9), or solely through their amide N atoms in an even simpler monodentate η1-coordination mode. Density functional calculations on dimer 9 revealed nearly full cationic charges on each Fe atom and no bonding interaction between the two metal centers, consistent with the relatively long Fe...Fe distance of 2.912 (1) Å observed in the solid state.

Synthesis, characterization, crystal structure and density functional theory (DFT) calculations of dioxomolybdenum (VI) complexes of an ONS donor ligand derived from benzoylacetone and S-benzyl dithiocarbazate

Polyhedron ◽  
2013 ◽  
Vol 50 (1) ◽  
pp. 602-611 ◽  
Author(s):  
Manashi Chakraborty ◽  
Sathi Roychowdhury ◽  
Nikhil Ranjan Pramanik ◽  
Tapas Kumar Raychaudhuri ◽  
Tapan Kumar Mondal ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Functional Theory ◽  
Donor Ligand

The Pivotal Alkyne Group in the Mutual Size-Conversion of Au9 with Au10 Nanoclusters

2021 ◽  
Author(s):  
Xiaohang Wu ◽  
Ying Lv ◽  
Yuyuan Bai ◽  
Haizhu Yu ◽  
Manzhou Zhu
Keyword(s):  
Density Functional Theory ◽  
Theoretical Model ◽  
Dft Calculations ◽  
Density Functional ◽  
Single Atom ◽  
Functional Theory

Herein, density functional theory (DFT) calculations were performed to elucidate the mechanism of the reversible single atom size conversion between [Au10(DMPP)4(C6H11C≡C)]3+ and [Au9(DMPP)4]3+ (DMPP is 2,2’-bis-(dimethylphosphino)-1,1’-biphenyl, the simplified, theoretical model...

Design and Prediction of High Potent ansa-Zirconocene for Olefin Polymerizations: Combined DFT Calculations and QSPR Approach

2021 ◽  
Author(s):  
Manussada Ratanasak ◽  
Jun-ya Hasegawa ◽  
Vudhichai Parasuk
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Functional Theory ◽  
Olefin Polymerizations

Homopolymerization of ethene (ET), propene (PP), 1-butene (BT), 1-hexene (HX), and styrene (ST) by rac [Zr{1-Me2Si(3-Pr-(η5-C9H5))(3-H-(η5-C9H5))Cl2] ansa-zirconocene catalyst were investigated using Density Functional Theory (DFT) calculations. This study unveiled the...

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