How far away are iron carbide clusters from the bulk?

2016 ◽  
Vol 18 (48) ◽  
pp. 32944-32951 ◽  
Author(s):  
Longyan Zheng ◽  
Xingchen Liu ◽  
Yu Meng ◽  
Yuwei Zhou ◽  
Wenping Guo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Iron Carbide ◽  
Functional Theory ◽  
Basin Hopping

Combining the basin hopping structure searching algorithm and density functional theory, the iron carbide clusters, FexCy (x ≤ 8 and y ≤ 8), and clusters with various stoichiometries (Fe2nCn, Fe3nCn, FenC2n, FenC3n and FenC4n (n = 1–7), Fe5nC2n, and Fe4nCn (n = 1–5)) are predicted.

scholarly journals Stability-Ranking of Crystalline Ice Polymorphs Using Density-Functional Theory

Crystals ◽  
2020 ◽  
Vol 10 (1) ◽  
pp. 40
Author(s):  
Pralok K. Samanta ◽  
Christian J. Burnham ◽  
Niall J. English
Keyword(s):  
Density Functional Theory ◽  
Structure Prediction ◽  
Density Functional ◽  
Applied Pressure ◽  
External Pressure ◽  
Crystal Structure Prediction ◽  
Functional Theory ◽  
Stability Ranking ◽  
High Level ◽  
Basin Hopping

In this work, we consider low-enthalpy polymorphs of ice, predicted previously using a modified basin-hopping algorithm for crystal-structure prediction with the TIP4P empirical potential at three pressures (0, 4 and 8 kbar). We compare and (re)-rank the reported ice polymorphs in order of energetic stability, using high-level quantum-chemical calculations, primarily in the guise of sophisticated Density-Functional Theory (DFT) approaches. In the absence of applied pressure, ice Ih is predicted to be energetically more stable than ice Ic, and TIP4P-predicted results and ranking compare well with the results obtained from DFT calculations. However, perhaps not unexpectedly, the deviation between TIP4P- and DFT-calculated results increases with applied external pressure.

Study of Cl−(H2O)n(n= 1-4) using basin-hopping method coupled with density functional theory

2013 ◽  
Vol 35 (2) ◽  
pp. 159-165 ◽  
Author(s):  
Shuai Jiang ◽  
Yi-Rong Liu ◽  
Teng Huang ◽  
Hui Wen ◽  
Kang-Ming Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Basin Hopping

Investigation of structural and energetic behavior of 55-atom Pt–Ag–Au ternary nanoalloys

2021 ◽  
pp. 2150174
Author(s):  
Hüseyin Yıldırım ◽  
Ali Kemal Garip
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Analysis ◽  
Many Body ◽  
Functional Theory ◽  
Mixing Energy ◽  
Chemical Ordering ◽  
The One ◽  
Body Potential ◽  
Basin Hopping

A systematic theoretical investigation of structural and energetic behaviors of 55-atom Pt–Ag–Au ternary nanoalloys has been performed in two different composition systems. We have performed Gupta and Density Functional Theory (DFT) approaches on chosen systems. The Basin-Hopping algorithm is used for structural optimizations of PtnAg[Formula: see text]Au[Formula: see text] ([Formula: see text]–13) and PtnAu[Formula: see text]Ag[Formula: see text] ([Formula: see text]–13) ternary nanoalloys with Gupta many-body potential to model interatomic interactions. Local optimization results show that while the tendency of Au atoms to be located varies according to the composition system, the tendency of Pt and Ag atoms to be located does not change in both. For all compositions of Pt–Ag–Au nanoalloys, the structures with the best chemical ordering were then reoptimized by DFT relaxations and the mixing energies of the Gupta and DFT levels were compared. Our mixing energy analysis showed that PtnAg[Formula: see text]Au[Formula: see text] ([Formula: see text]–13) nanoalloys are not energetically suitable for mixing at both Gupta and DFT level. Also, mixing energy variations of PtnAu[Formula: see text]Ag[Formula: see text] ([Formula: see text]–13) nanoalloys obtained at Gupta level does not agree with the one obtained at DFT level. In addition, it has been found that the minimization energy changes when an atom in the central site is exchanging by an atom in the second shell and surface.

Investigation of mechanical properties and thermal stability of the thinnest tungsten nanowire by density functional theory

RSC Advances ◽  
2016 ◽  
Vol 6 (2) ◽  
pp. 1158-1168 ◽  
Author(s):  
Hui-Lung Chen ◽  
Shin-Pon Ju ◽  
Ken-Huang Lin ◽  
Jia-Yun Li ◽  
Hsin-Tsung Chen
Keyword(s):  
Mechanical Properties ◽  
Thermal Stability ◽  
Density Functional Theory ◽  
Simulated Annealing ◽  
Density Functional ◽  
Tight Binding ◽  
Functional Theory ◽  
Basin Hopping ◽  
Penalty Algorithm ◽  
Thermal Stability Of

The most stable structure of the thinnest tungsten (W) nanowire with the radius of 1.9 Å was predicted by the simulated annealing basin-hopping method (SABH) with the tight-binding (TB) potential and the penalty algorithm.

Structural and electronic properties of tungsten nanoclusters by DFT and basin-hopping calculations

RSC Advances ◽  
2014 ◽  
Vol 4 (46) ◽  
pp. 24286-24294 ◽  
Author(s):  
Ken-Huang Lin ◽  
Shi-Liang Wang ◽  
Chuan Chen ◽  
Shin-Pon Ju
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Basin Hopping

The structural and electronic properties of small tungsten nanoclusters Wn (n = 2–16) were investigated by density functional theory (DFT) calculations.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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