Adsorption and Reaction of C2H4 and O2 on a Nanosized Gold Cluster: A Computational Study

2015 ◽  
Vol 119 (31) ◽  
pp. 8547-8555 ◽  
Author(s):  
Chen-Chi Lee ◽  
Hsin-Tsung Chen
Keyword(s):  
Computational Study ◽  
Gold Cluster ◽  
Cluster A

Remarkable hydrogen storage on Sc2B42+ cluster: A computational study

Vacuum ◽  
2018 ◽  
Vol 149 ◽  
pp. 134-139 ◽  
Author(s):  
Chen Guo ◽  
Chong Wang
Keyword(s):  
Hydrogen Storage ◽  
Computational Study ◽  
Cluster A

scholarly journals Is the largest aqueous gold cluster a superatom complex? Electronic structure & optical response of the structurally determined Au146(p-MBA)57

Nanoscale ◽  
2017 ◽  
Vol 9 (47) ◽  
pp. 18629-18634 ◽  
Author(s):  
Xóchitl López-Lozano ◽  
G. Plascencia-Villa ◽  
G. Calero ◽  
R. L. Whetten ◽  
Hans-Christian Weissker
Keyword(s):  
Electronic Structure ◽  
Gold Cluster ◽  
Optical Response ◽  
The Novel ◽  
Shell Closure ◽  
Electronic Shell ◽  
Novel Structure ◽  
Cluster A

The novel structure-determined Au146(SCH3)57 cluster has no super-atom character, unlike the icosahedral Au144(SCH3)60, and does not derive its stability from an electronic shell closure.

Photoelectron Spectroscopic and Computational Study of Pyridine-Ligated Gold Cluster Anions

2017 ◽  
Vol 121 (31) ◽  
pp. 5817-5822 ◽  
Author(s):  
Gaoxiang Liu ◽  
Sandra M. Ciborowski ◽  
Kit H. Bowen
Keyword(s):  
Computational Study ◽  
Gold Cluster ◽  
Cluster Anions

scholarly journals A computational study of cysteine and glutathione binding to Au8 cluster

10.29007/8c3l ◽  
2020 ◽  
Author(s):  
Thanh Si Nguyen ◽  
Vu Nhat Pham
Keyword(s):  
Gas Phase ◽  
Potential Energy Surfaces ◽  
Density Functional ◽  
Computational Study ◽  
Gold Cluster ◽  
Basis Set ◽  
Functional Theory ◽  
Metal Atoms ◽  
Energy Surfaces ◽  
Optimized Geometries

The interaction between the Au8 cluster with cysteine (Cys) and glutathione (GSH) is investigated by means of density functional theory (DFT) using the PBE functional in conjunction with the cc-pVTZ basis set for non-metal atoms and the cc-pVTZ-PP basis set for gold. Harmonic vibrational frequencies are also calculated to confirm optimized geometries as local minima or transition states on the potential energy surfaces. The computed results show that these molecules prefer to anchor on the gold cluster via the sulfur atom with the adsorption energies of 20.3 and 30.8 kcal/mol for CYS and GSH, respectively, in the gas phase. In water, such values are considerably reduced, namely 19.0 kcal/mol for CYS and 26.4 kcal/mol for GSH. If a visible light with a frequency of v = 6x1014 Hz (500 nm) is applied, the time for the recovery of CYS and GSH from the most stable complexes will be about 1.24 and 6.03x107 seconds at 298 K in the gas phase. Such values significantly reduce to 0.14 and 4.08x104 in water. Thus, the Au8 cluster could be a promising material for designing tiny sensors in CYS and GSH selective detection.

Versatile and Cooperative Reactivity of a Triruthenium Polyhydride Cluster. A Computational Study

2003 ◽  
Vol 125 (33) ◽  
pp. 9910-9911 ◽  
Author(s):  
Dmitry V. Khoroshun ◽  
Akiko Inagaki ◽  
Hiroharu Suzuki ◽  
Sergei F. Vyboishchikov ◽  
Djamaladdin G. Musaev ◽  
...  
Keyword(s):  
Computational Study ◽  
Cluster A

scholarly journals A computational study of cysteine and glutathione binding to small gold cluster Au8

2020 ◽  
Vol 23 (1) ◽  
Author(s):  
Si Thanh Nguyen ◽  
Pham Nhat Vu
Keyword(s):  
Gas Phase ◽  
Potential Energy Surfaces ◽  
Density Functional ◽  
Computational Study ◽  
Gold Cluster ◽  
Gold Surface ◽  
Basis Set ◽  
Functional Theory ◽  
Adsorption Behaviors ◽  
Energy Surfaces

Introduction: Understanding the binding mechanism between gold and is a fundamental step for numerous applications in biosensors and targeted drug delivery. This study aims to clarify the adsorption behaviors of CYS and GSH on the gold surface using a small gold Au8 cluster as a model reactant. Methods: Here, we examine in details the molecular interaction between Au8 cluster with (CYS) and (GSH) by means of density functional theory (DFT). The PBE functional is employed in combination with the basis set for non-metal atoms and the basis set for gold. Harmonic frequencies are also computed to confirm optimized geometries as local minima or transition states on the potential energy surfaces. Results: The calculated results show that these molecules prefer to anchor on the gold cluster via the sulfur atom with the adsorption energies of 20.3 and 30.8 / for CYS and GSH, respectively, in gas phase. In water, such values are considerably reduced, namely 19.0 / for CYS and 26.4 / for GSH. If a visible light with a frequency of v = 6x1014 Hz (500 nm) is applied, the time for the recovery of CYS and GSH from the most stable complexes will be about 1.24 and 6.03x107 seconds at 298 K in gas phase. Conclusion: The Au8 cluster could be a promising material for designing sensor in CYS and GSH selective detection.

High-resolution gold labeling

1993 ◽  
Vol 51 ◽  
pp. 330-331
Author(s):  
James F. Hainfeld ◽  
Frederic R. Furuya ◽  
Kyra Carbone ◽  
Martha Simon ◽  
Beth Lin ◽  
...  
Keyword(s):  
Dihydrofolate Reductase ◽  
Polypeptide Chain ◽  
External Surface ◽  
Gold Cluster ◽  
Macromolecular Complex ◽  
Gold Compound ◽  
Central Cavity ◽  
Chain Folding ◽  
E Coli ◽  
Chaperonin Groel

A recently developed 1.4 nm gold cluster has been found to be useful in labeling macromolecular sites to 1-3 nm resolution. The gold compound is organically derivatized to contain a monofunctional arm for covalent linking to biomolecules. This may be used to mark a specific site on a structure, or to first label a component and then reassemble a multicomponent macromolecular complex. Two examples are given here: the chaperonin groEL and ribosomes.Chaperonins are essential oligomeric complexes that mediate nascent polypeptide chain folding to produce active proteins. The E. coli chaperonin, groEL, has two stacked rings with a central hole ∽6 nm in diameter. The protein dihydrofolate reductase (DHFR) is a small protein that has been used in chain folding experiments, and serves as a model substrate for groEL. By labeling the DHFR with gold, its position with respect to the groEL complex can be followed. In particular, it was sought to determine if DHFR refolds on the external surface of the groEL complex, or whether it interacts in the central cavity.

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