scholarly journals Ground state structures and properties of Be atom doped boron clusters BeB\begin{document}$ _{ n}^{\bf 0/-} $\end{document}(\begin{document}$ n \bf = 10$\end{document}–15)

2020 ◽  
Vol 69 (19) ◽  
pp. 193101
Author(s):  
Shi-Xiong Li ◽  
De-Liang Chen ◽  
Zheng-Ping Zhang ◽  
Zheng-Wen Long
Keyword(s):  
Ground State ◽  
Boron Clusters ◽  
Structures And Properties ◽  
Ground State Structures

Unexpected ground-state structures and properties of carbon nitride C3N at ambient and high pressures

2018 ◽  
Vol 140 ◽  
pp. 45-53 ◽  
Author(s):  
Qinghua Wu ◽  
Qianku Hu ◽  
Yiming Hou ◽  
Haiyan Wang ◽  
Aiguo Zhou ◽  
...  
Keyword(s):  
Ground State ◽  
Carbon Nitride ◽  
High Pressures ◽  
Structures And Properties ◽  
Ground State Structures

scholarly journals Theoretical study of the ground-state structures and properties of niobium hydrides under pressure

2013 ◽  
Vol 88 (18) ◽  
Author(s):  
Guoying Gao ◽  
Roald Hoffmann ◽  
N. W. Ashcroft ◽  
Hanyu Liu ◽  
Aitor Bergara ◽  
...  
Keyword(s):  
Ground State ◽  
Theoretical Study ◽  
Structures And Properties ◽  
Ground State Structures

STRUCTURE, STABILITY, AND ELECTRONIC PROPERTIES OF LARGE FULLERENES

1993 ◽  
Vol 07 (26) ◽  
pp. 4305-4329 ◽  
Author(s):  
C.Z. WANG ◽  
B.L. ZHANG ◽  
K.M. HO ◽  
X.Q. WANG
Keyword(s):  
Total Energy ◽  
Electronic Properties ◽  
Ground State ◽  
Relative Stability ◽  
Chemical Reactivity ◽  
Structure Stability ◽  
Quantum Mechanical ◽  
Efficient Scheme ◽  
Ground State Structures ◽  
Fullerene Clusters

The recent development in understanding the structures, relative stability, and electronic properties of large fullerenes is reviewed. We describe an efficient scheme to generate the ground-state networks for fullerene clusters. Combining this scheme with quantum-mechanical total-energy calculations, the ground-state structures of fullerenes ranging from C 20 to C 100 have been studied. Fullerenes of sizes 60, 70, and 84 are found to be energetically more stable than their neighbors. In addition to the energies, the fragmentation stability and the chemical reactivity of the clusters are shown to be important in determining the abundance of fullerene isomers.

Exploring the Real Ground-State Structures of Molybdenum Dinitride

2016 ◽  
Vol 120 (20) ◽  
pp. 11060-11067 ◽  
Author(s):  
Shuyin Yu ◽  
Bowen Huang ◽  
Xiaojing Jia ◽  
Qingfeng Zeng ◽  
Artem R. Oganov ◽  
...  
Keyword(s):  
Ground State ◽  
The Real ◽  
Ground State Structures

A Density Functional Study of Structures and Vibrations of Ta3O and Ta3O−

2005 ◽  
Vol 1 (4) ◽  
pp. 164-171 ◽  
Author(s):  
Patrizia Calaminici ◽  
Roberto Flores–Moreno ◽  
Andreas M. Köster
Keyword(s):  
Ground State ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Equilibrium Structure ◽  
Negative Ion ◽  
Functional Study ◽  
Experimental Prediction ◽  
Extra Electron ◽  
Ground State Structures ◽  
Good Agreement

Density functional calculations of neutral and anionic tantalum trimer monoxide are presented. The calculations were performed employing scalar quasi–relativistic effective core potentials. Different isomers of Ta3O and Ta3O- were studied in order to determinethe ground state structures. For both systems a planar C2vstructure with an edge-boundoxygen atom was found as ground state. Equilibrium structure parameters, harmonic frequencies, adiabatic electron affinity and Kohn-Sham orbital diagrams are reported. The calculated values are in good agreement with the available experimental data obtained from negative ion photoelectron spectroscopy. The correlation diagram between the neutral and anionic Ta3O shows that, in agreement with the experimental prediction, the extra electron in the anionic system occupies a nonbonding orbital.

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