Theoretical Study of Local Electronic Alloy Effects of OOH, OH, and O Adsorption on Pt–Pd Cluster Model

2011 ◽  
Vol 115 (18) ◽  
pp. 9105-9116 ◽  
Author(s):  
Yu-Wei Huang ◽  
Ting-Yi Chou ◽  
Guan-Yi Yu ◽  
Shyi-Long Lee
Keyword(s):  
Cluster Model ◽  
Theoretical Study

Theoretical Study of the Binding of the Thiol-Containing Cysteine Amino Acid to the Silver Surface Using a Cluster Model

2021 ◽  
Vol 125 (16) ◽  
pp. 3244-3256
Author(s):  
Pham Vu Nhat ◽  
Nguyen Thanh Si ◽  
Nguyen Thanh Tien ◽  
Minh Tho Nguyen
Keyword(s):  
Amino Acid ◽  
Cluster Model ◽  
Theoretical Study ◽  
Silver Surface ◽  
Cysteine Amino Acid

A Theoretical Study on Redox Potential and pKaof [2Fe-2S] Cluster Model from Iron-Sulfur Proteins

2018 ◽  
Vol 91 (9) ◽  
pp. 1451-1456 ◽  
Author(s):  
Isman Kurniawan ◽  
Kazutomo Kawaguchi ◽  
Mitsuo Shoji ◽  
Toru Matsui ◽  
Yasuteru Shigeta ◽  
...  
Keyword(s):  
Redox Potential ◽  
Cluster Model ◽  
Theoretical Study ◽  
Iron Sulfur ◽  
Iron Sulfur Proteins

Electronic Structure of Bimetallic FemAln (m+n=6) Clusters

2009 ◽  
Vol 79-82 ◽  
pp. 1333-1336 ◽  
Author(s):  
Shou Gang Chen ◽  
Wei Wei Sun ◽  
Shuai Qin Yu ◽  
Xun Jun Yin ◽  
Yan Sheng Yin
Keyword(s):  
Electronic Structure ◽  
Binding Energy ◽  
Ionization Potential ◽  
Electronic Structures ◽  
Cluster Model ◽  
Theoretical Study ◽  
Finite Size ◽  
Vertical Ionization Potential ◽  
Stable Clusters ◽  
Insight Into

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.

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

2018 ◽  
Vol 27 (05) ◽  
pp. 1850043 ◽  
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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