Structures, Stabilities, and Electronic Properties for Rare-Earth Lanthanum Doped Gold Clusters

2015 ◽  
Vol 70 (2) ◽  
pp. 91-99 ◽  
Author(s):  
Ya-Ru Zhao
Keyword(s):  
Rare Earth ◽  
Electronic Properties ◽  
Density Functional ◽  
3D Structure ◽  
Gold Clusters ◽  
Pure Gold ◽  
Chemical Hardness ◽  
Functional Theory ◽  
Wiberg Bond Indices ◽  
Optimized Geometries

AbstractThe structures, stabilities, and electronic properties of rare-earth lanthanum doped gold La2Aun (n = 1–9) and pure gold Aun (n ≤ 11) clusters have been investigated by using density functional theory. The optimized geometries show that the lowest energy structures of La2Aun clusters favour the 3D structure at n ≥ 3. The lanthanum atoms can strongly enhance the stabilities of gold clusters and tend to occupy the most highly coordinated position. By analysing the gap, vertical ionization potential, and chemical hardness, it is found that the La2Au6 isomer possesses higher stability for small-sized La2Aun clusters (n = 1–9). The charges in the La2Aun clusters transfer from La atoms to the Aun host. In addition, Wiberg bond indices analysis reveals that the intensity of different bonds of La2Aun clusters exhibits a sequence of La–La bond > La-Au bond > Au–Au bond.

Probing the structures and electronic properties of anionic and neutral BiAun−1,0 (n = 2–20) clusters: a pyramid-like BiAu13 cluster

2019 ◽  
Vol 43 (25) ◽  
pp. 10030-10037 ◽  
Author(s):  
Shuai Zhang ◽  
Yu Zhang ◽  
Xing Qiang Yang ◽  
Gen Quan Li ◽  
Zhi Wen Lu
Keyword(s):  
Crystal Structure ◽  
Electronic Properties ◽  
Structure Prediction ◽  
Density Functional ◽  
Crystal Structure Analysis ◽  
Gold Clusters ◽  
Theory Approach ◽  
Functional Theory ◽  
Swarm Optimization ◽  
The Density Functional Theory

The geometric structures and electronic properties of bismuth-doped gold clusters, BiAun−1,0 (n = 2–20), are studied via a combination of the Crystal structure AnaLYsis by Particle Swarm Optimization structure prediction software and the density functional theory approach.

scholarly journals Simulation Study of Structural and Electronic Properties for Adducts complexes of Bis(Acetylacetonato)oxoVandium (IV) with 4-(Para-substituted phenyl)-1,2,3-Selenadiazole

2021 ◽  
Vol 2063 (1) ◽  
pp. 012002
Author(s):  
Dalal H Alsawad ◽  
Ali A Al-Riyahee ◽  
Ali J Hameed
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Molecular Orbital ◽  
Density Functional ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Lowest Unoccupied Molecular Orbital ◽  
Reorganization Energies ◽  
Cis And Trans ◽  
Optimized Geometries

Abstract A series of 4-(para-substituted phenyl)-1,2,3-selenadiazole adducts of [VO(acac)2] were studied by density functional theory (DFT) calculations. The 4-(para-substituted phenyl)-1,2,3-selenadiazole molecules have been selected to be bound with vanadium atom in [VO(acac)2] through Se, N2 and N3. The resulting adducts have been investigated in two geometries (cis and trans) in order to show the effect of such structural change on the electronic properties of the studied adducts. The optimized geometries, (binding and reorganization) energies and the spatial distribution of the highest molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of the adducts are presented and discussed.

A Density Functional Theory Study on the Structures and Electronic Properties of XAln (X = Br, I; n = 3–15) Clusters

2019 ◽  
Vol 74 (2) ◽  
pp. 121-129 ◽  
Author(s):  
Ming Hui ◽  
Qing-Huai Zhao ◽  
Zhi-Peng Wang ◽  
Shuai Zhang ◽  
Gen-Quan Li
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Energy Gap ◽  
Three Dimensional ◽  
Density Functional Theory Calculations ◽  
Chemical Hardness ◽  
Geometrical Structures ◽  
Functional Theory ◽  
The Density Functional Theory

AbstractThe effects of halogen element X (X = Br, I) doping on the geometrical structures and electronic properties of neutral aluminium clusters are systematically studied by utilising the density functional theory calculations. The structures of X-doped clusters show the three-dimensional forms with increasing atomic number except for n = 3 and X (X = Br, I) atom prefer to occupy the surface site of the host Aln clusters. BrAl7 and IAl7 clusters are the most stable geometries. The HOMO-LUMO energy gap and chemical hardness show an odd–even alternative phenomenon. The charges always transfer from the Al atoms to the X (X = Br, I) atom. Finally, the dipole and polarisability are discussed.

Conformational, vibrational and electronic properties of CH3(CH2)3CX2NH2 (X = H, F, Cl or Br): Halogen and solvent effects

2015 ◽  
Vol 14 (04) ◽  
pp. 1550031
Author(s):  
Cemal Parlak ◽  
Münevver Gökce ◽  
Mahir Tursun ◽  
Lydia Rhyman ◽  
Ponnadurai Ramasami
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Basis Set ◽  
Chemical Hardness ◽  
Uv Spectrum ◽  
Dft Methods ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Td Dft

The effects of varying halogen and solvent, in terms of vibrational and electronic properties, on the different conformers of 1-pentanamine [ CH 3( CH 2)4 NH 2] and 1,1-dihalogeno-pentan-1-amines [ CH 3( CH 2)3 CX 2 NH 2; X = F , Cl or Br ] were investigated by employing the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. The B3LYP functional was used with the 6-31++G(d,p) basis set. Computations were focused on the 10 conformational isomers of the compounds in the gas phase and both in non-polar (benzene) and polar (methanol) solvents. The present work explores the effects of the halogen and the medium on the conformational preference, and geometrical parameter, dipole moment, NH 2 vibrational frequency, UV spectrum, highest occupied and lowest unoccupied molecular orbitals (HOMO–LUMO) orbital and DOS diagram of the conformers. The atypical characteristics of fluorine and bromine affecting the electrical bandgap, chemical hardness, electronegativity, PDOS or OPDOS plots and the absorption band are observed correspondingly. The findings of this work can be useful to those systems involving changes in the conformations analogous to the compounds studied.

scholarly journals Structure and electronic properties of rare earth DOBDC metal–organic-frameworks

2019 ◽  
Vol 21 (41) ◽  
pp. 23085-23093 ◽  
Author(s):  
Dayton J. Vogel ◽  
Dorina F. Sava Gallis ◽  
Tina M. Nenoff ◽  
Jessica M. Rimsza
Keyword(s):  
Density Functional Theory ◽  
Rare Earth ◽  
Electronic Properties ◽  
Rare Earth Metal ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Earth Metal ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Metal Organic

Density functional theory is used to investigate rare-earth metal organic frameworks (MOFs) and characterize the level of theory needed to predict structural and electronic properties in MOF materials with 4f-electrons.

scholarly journals Density functional study of structures, stabilities and electronic properties of AgAunλ(λ=0,±1;n=1-12){\rm{AgAu}}_n^\lambda \left( {\lambda = 0, \pm 1;n = 1 - 12} \right) clusters: comparison with pure gold clusters

2020 ◽  
Vol 38 (1) ◽  
pp. 97-107 ◽  
Author(s):  
Prabhat Ranjan ◽  
Tanmoy Chakraborty ◽  
Ajay Kumar
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Gold Clusters ◽  
Pure Gold ◽  
Functional Study ◽  
Bimetallic Clusters ◽  
Planar Geometry ◽  
Lumo Energy ◽  
Energy Gaps ◽  
Homo Lumo

AbstractGeometrical structures, relative stabilities and electronic properties of neutral, cationic and anionic pure gold {\rm{A}}u_{n + 1}^\lambda and Ag-doped bimetallic {\rm{AgAu}}_n^\lambda \left( {\lambda = 0, \pm 1;n = 1 - 12} \right) clusters have been systematically investigated by using density functional theory methodology. The optimized structures show that planar to three-dimensional structural transition occurs at n = 5 for cationic clusters. Due to strong relativistic effect of Au clusters, the ground state configurations of neutral and anionic bimetallic clusters favor planar geometry till n = 12. Silver atoms tend to occupy the most highly coordinated position and form the maximum number of bonds with Au atoms. The computed HOMO-LUMO energy gaps, fragmentation energies and second-order difference of energies show interesting odd-even oscillation behavior. The result indicates that AgAu5, {\rm{AgAu}}_2^ + and {\rm{AgAu}}_2^ - are the most stable clusters in this molecular system. The DFT based descriptors of bimetallic clusters are also discussed and compared with pure gold clusters. The high value of correlation coefficient between HOMO-LUMO energy gaps and DFT based descriptors supports our analysis. A good agreement between experimental and theoretical data has been obtained in this study.

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