Ground State Structures of Neutral and Charged Ti Clusters Containing 2 to 16 Atoms

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.

Download Full-text

Exploring the Real Ground-State Structures of Molybdenum Dinitride

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.6b00665 ◽

2016 ◽

Vol 120 (20) ◽

pp. 11060-11067 ◽

Cited By ~ 28

Author(s):

Shuyin Yu ◽

Bowen Huang ◽

Xiaojing Jia ◽

Qingfeng Zeng ◽

Artem R. Oganov ◽

...

Keyword(s):

Ground State ◽

The Real ◽

Ground State Structures

Download Full-text

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

Computing Letters ◽

10.1163/157404005776611420 ◽

2005 ◽

Vol 1 (4) ◽

pp. 164-171 ◽

Cited By ~ 22

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.

Download Full-text

Is there any connection between the (Hyper) polarizabilities of the ground state structures of clusters and those of their low lying isomers? A case study of aluminum doped silicon clusters

10.1063/1.4771786 ◽

2012 ◽

Author(s):

P. Karamanis ◽

R. Marchal ◽

P. Carbonnierre ◽

C. Pouchan

Keyword(s):

Ground State ◽

Silicon Clusters ◽

Doped Silicon ◽

Ground State Structures

Download Full-text

STABLE STRUCTURES, ELECTRIC AND MAGNETIC PROPERTIES OF NANOPARTICLES COn(n = 1-6) CLUSTERS: FIRST-PRINCIPLES CALCULATIONS

International Journal of Modern Physics B ◽

10.1142/s0217979213620075 ◽

2013 ◽

Vol 27 (15) ◽

pp. 1362007

Author(s):

JUN LIU ◽

SHENG-BIAO TAN ◽

HUI-NING DONG

Keyword(s):

Magnetic Properties ◽

Ground State ◽

First Principles ◽

Lower Energy ◽

Magnetic Moments ◽

Molecular Orbitals ◽

First Principles Calculations ◽

Half Metallicity ◽

Ground State Structures ◽

Stable Structures

The ground state geometric structures of the nanoparticles or clusters CO n(n = 1-6) were given based on the first-principles calculations. Then the magnetic properties of the clusters CO n(n = 1-6) and ( CO n)-2(n = 1-6) were calculated in system. Results show that their ground state structures are closely related to the numbers of O-ions. These clusters have no magnetic moments and half-metallicity if they are electroneutral. However, they have magnetic moments if they have positive or negative charges. The total magnetic moments of the clusters ( CO n)-2(n = 1-6, but n≠3) are all 2.0000 μB, and all their ions have contributions to the total magnetic moments. The main reason is that the molecular orbitals with lower energy filled with paired electrons and the molecular orbitals with higher energy are occupied by two electrons in parallel.

Download Full-text

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)

Acta Physica Sinica ◽

10.7498/aps.69.20200756 ◽

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

Download Full-text

FIRST-PRINCIPLES STUDY OF STRUCTURES AND ELECTRONIC PROPERTIES FOR NITRIDE-DOPED ALUMINUM CLUSTERS

International Journal of Modern Physics B ◽

10.1142/s0217979205031018 ◽

2005 ◽

Vol 19 (15n17) ◽

pp. 2380-2385 ◽

Cited By ~ 3

Author(s):

BAOLIN WANG ◽

DALING SHI ◽

XIAOSHUANG CHEN ◽

GUANGHOU WANG ◽

JIJUN ZHAO

Keyword(s):

Genetic Algorithm ◽

Electronic Properties ◽

Atomic Structure ◽

Ground State ◽

First Principles ◽

Cluster Size ◽

Aluminum Clusters ◽

Structural And Electronic Properties ◽

Ground State Structures ◽

Homo Lumo

By using Gaussian98 package at BPW91 6-31g(d,p) level combined a genetic algorithm (GA) simulation, we have studied the lowest energy structural and electronic properties of the Al n N ( n =2-13) clusters. The ground-state structures, the charge transfers from Al to N site, HOMO-LUMO gap and the covalent, ionic and metallic nature with cluster size and atomic structure are investigated. Al 7 N , Al 9 N and Al 12 N cluster is found particularly stable among the Al n N clusters.

Download Full-text