Structures, relative stabilities, and electronic properties of potassium clusters Kn (13⩽n⩽80)

2013 ◽  
Vol 1021 ◽  
pp. 135-143 ◽  
Author(s):  
Andrés Aguado
Keyword(s):  
Electronic Properties ◽  
Relative Stabilities

Structural and Relative Stabilities, Electronic Properties, and Hardness of Iron Tetraborides from First Prinicples

2014 ◽  
Vol 53 (7) ◽  
pp. 3471-3479 ◽  
Author(s):  
Li-Ping Ding ◽  
Xiao-Yu Kuang ◽  
Peng Shao ◽  
Xiao-Fen Huang
Keyword(s):  
Electronic Properties ◽  
Relative Stabilities

Investigating the Relative Stabilities and Electronic Properties of Small Zinc Oxide Clusters

2012 ◽  
Vol 116 (51) ◽  
pp. 12429-12437 ◽  
Author(s):  
K. Don Dasitha Gunaratne ◽  
Cuneyt Berkdemir ◽  
Christopher L. Harmon ◽  
A. W. Castleman
Keyword(s):  
Zinc Oxide ◽  
Electronic Properties ◽  
Relative Stabilities

Structures, Stabilities, and Electronic Properties of Small-Sized Zr2Sin (n=1–11) Clusters: A Density Functional Study

2015 ◽  
Vol 70 (10) ◽  
pp. 805-814 ◽  
Author(s):  
Jing-He Wu ◽  
Chang-Xin Liu ◽  
Ping Wang ◽  
Shuai Zhang ◽  
Gui Yang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Chemical Potential ◽  
Electronic Configuration ◽  
Growth Patterns ◽  
Functional Study ◽  
Chemical Hardness ◽  
Magic Numbers ◽  
Relative Stabilities ◽  
Energy Configurations

AbstractAb initio methods based on density functional theory at B3LYP level have been applied in investigating the equilibrium geometries, growth patterns, relative stabilities, and electronic properties of Zr2-doped Sin clusters. The optimisation results shown that the lowest-energy configurations for Zr2Sin clusters do not keep the corresponding silicon framework unchanged, which reflects that the doped Zr atoms dramatically affect the most stable structures of the Sin clusters. By analysing the relative stabilities, it is found that the doping of zirconium atoms reduces the chemical stabilities of silicon host. The Zr2Si4 and Zr2Si7 clusters are the magic numbers. The natural population and natural electronic configuration analyses indicated that the Zr atoms possess positive charge for n=1–6 and negative charge for n=7–11. In addition, the chemical hardness, chemical potential, infrared, and Raman spectra are also discussed.

Theoretical studies of the relative stabilities and electronic properties on B endohedral and exohedral fullerenes

2005 ◽  
Vol 152 (1-3) ◽  
pp. 325-328 ◽  
Author(s):  
X.M. Pan ◽  
Z. Fu ◽  
B. Hong ◽  
L. Zhao ◽  
Y.Q. Qiu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Theoretical Studies ◽  
Relative Stabilities

Probing the geometries, relative stabilities, and electronic properties of neutral and anionic AgnSm (n + m ≤ 7) clusters

2014 ◽  
Vol 20 (5) ◽  
Author(s):  
Li-Li Han ◽  
Xiao-Yu Kuang ◽  
Li-Ping Ding ◽  
Peng Shao ◽  
Yuan-Yuan Jin ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Relative Stabilities

scholarly journals Phase diagram, stability and electronic properties of an Fe–P system under high pressure: a first principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (26) ◽  
pp. 15986-15991 ◽  
Author(s):  
Ziyuan Zhao ◽  
Lulu Liu ◽  
Shoutao Zhang ◽  
Tong Yu ◽  
Fei Li ◽  
...  
Keyword(s):  
Phase Diagram ◽  
High Pressure ◽  
Electronic Properties ◽  
First Principles ◽  
P System ◽  
Relative Stabilities ◽  
First Principles Study ◽  
Binary Compounds

The phase diagram and relative stabilities of Fe–P binary compounds are reliably determined at pressures of up to 400 GPa.

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