Theoretical study of NO adsorbed on the surface of TiO2(110) cluster model

Theoretical study on the electronic structure of small FemAln(m+n=6) clusters has been carried out at the BPW91 level, and the electronic structures, binding energy and vertical ionization potential of clusters were evaluated. For the stable clusters, the iron atoms gather together and form a maximum of Fe-Fe bonds, and the aluminum atoms locate around Fe core with a maximum of Fe-Al bonds. The binding energy and vertical ionization potential show that the Fe5Al, Fe4Al2 and Fe3Al3 clusters have higher stability, which results provide insight into the properties of iron-aluminides can be obtained from a finite size cluster model.

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A theoretical study of (1010) and (0001) ZnO surfaces: molecular cluster model, basis set and effective core potential dependence

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(94)03853-d ◽

1995 ◽

Vol 330 (1-3) ◽

pp. 301-306 ◽

Cited By ~ 23

Author(s):

João B.L. Martins ◽

Juan Andrés ◽

Elson Longo ◽

Carlton A. Taft

Keyword(s):

Cluster Model ◽

Theoretical Study ◽

Basis Set ◽

Molecular Cluster ◽

Effective Core Potential ◽

Core Potential ◽

Potential Dependence

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Theoretical study of interaction of heteroaromatic compounds with a cluster model of kaolinite tetrahedral surface

International Journal of Quantum Chemistry ◽

10.1002/qua.25352 ◽

2017 ◽

Vol 117 (8) ◽

pp. e25352

Author(s):

Liang Wang ◽

Xing Wang ◽

Ping Qian ◽

Hong Guo

Keyword(s):

Cluster Model ◽

Theoretical Study ◽

Heteroaromatic Compounds

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Theoretical Study on the Structural Properties and Relative Stability of M(II)−Al Layered Double Hydroxides Based on a Cluster Model

The Journal of Physical Chemistry A ◽

10.1021/jp810129h ◽

2009 ◽

Vol 113 (21) ◽

pp. 6133-6141 ◽

Cited By ~ 29

Author(s):

Hong Yan ◽

Min Wei ◽

Jing Ma ◽

Feng Li ◽

David G. Evans ◽

...

Keyword(s):

Structural Properties ◽

Layered Double Hydroxides ◽

Relative Stability ◽

Cluster Model ◽

Theoretical Study ◽

Double Hydroxides

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Spontaneous fission of the end product in α-decay chain of recoiled superheavy nucleus: A theoretical study

International Journal of Modern Physics E ◽

10.1142/s021830131850043x ◽

2018 ◽

Vol 27 (05) ◽

pp. 1850043 ◽

Cited By ~ 2

Author(s):

Amandeep Kaur ◽

Gudveen Sawhney ◽

Manoj K. Sharma ◽

Raj K. Gupta

Keyword(s):

Cluster Model ◽

Spontaneous Fission ◽

Theoretical Study ◽

Superheavy Nucleus ◽

Decay Chain ◽

Temperature Dependent ◽

Α Decay ◽

Mass Distributions ◽

Shell Closures ◽

End Products

The temperature-dependent preformed cluster model [PCM[Formula: see text]] is employed to extend our recent work [Niyti, G. Sawhney, M. K. Sharma and R. K. Gupta, Phys. Rev. C 91 (2015) 054606] on [Formula: see text]-decay chains of various isotopes of [Formula: see text]–118 superheavy nuclei (SHN), to spontaneous fissioning nuclei [Formula: see text]Lr, [Formula: see text]Rf, [Formula: see text]Db, [Formula: see text]Rg, and [Formula: see text]Cn occurring as end products of these [Formula: see text]-decay chains. The behavior of fragment mass distribution and competitive emergence of the dominant decay mode, i.e., the [Formula: see text]-emission versus spontaneous fission (SF), are studied for identifying the most probable heavy fission fragments, along with the estimation of SF half-life times T[Formula: see text] and total kinetic energy (TKE) of the above noted isotopes of [Formula: see text]–112 nuclei decaying via the SF process. The mass distributions of chosen nuclei are clearly symmetric, independent of mass and temperature. The most preferred decay fragment is found to lie in the neighborhood of doubly magic shell closures of [Formula: see text] and [Formula: see text], with largest preformation factor [Formula: see text]. In addition, a comparative study of the “hot compact” and “cold elongated” configurations of [Formula: see text]-deformed and [Formula: see text]-oriented nuclei indicates significantly different behaviors of the two mass fragmentation yields, favoring “hot compact” configuration.

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