Density functional theory modeling of C–Au chemical bond formation in gold implanted polyethylene

2017 ◽  
Vol 19 (42) ◽  
pp. 28897-28906 ◽  
Author(s):  
Andrej Antušek ◽  
Martin Blaško ◽  
Miroslav Urban ◽  
Pavol Noga ◽  
Danilo Kisić ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ion Implantation ◽  
Chemical Bond ◽  
Density Functional ◽  
Bond Formation ◽  
Theoretical Chemistry ◽  
Functional Theory ◽  
Chemical Bond Formation ◽  
Gold Ion

We have studied processes of gold ion implantation in polyethylene (PE) by theoretical chemistry methods.

Study of Modification Mechanism of Ultrafine Silica Modified by PAMAM

2012 ◽  
Vol 217-219 ◽  
pp. 252-255
Author(s):  
Jin Tao
Keyword(s):  
Density Functional Theory ◽  
Silicon Dioxide ◽  
Gas Phase ◽  
Density Functional ◽  
Bond Formation ◽  
Pamam Dendrimers ◽  
Functional Theory ◽  
Chemical Bond Formation ◽  
Ultrafine Silica ◽  
Site Types

Ultrafine silicon dioxide were modified by -NH2-teminated poly(amido-amine) (PAMAM) dendrimers to improve their dispersibility in the coatings. The modification mechanism was studied through density functional theory (DFT) in the gas phase. Virous initial configurations of ion bound to PAMAM were established to investigate the structures and the energetics of the complexes. Two stable conformers are found: types A ( is bound to the amine site) and C ( is bound to the amide site). Types A and C indicate the chemical bond formation of Si-N and Si-O, respectively.

Bulk moduli of wurtzite, zinc-blende, and rocksalt phases of ZnO from chemical bond method and density functional theory

2008 ◽  
Vol 92 (10) ◽  
pp. 101917 ◽  
Author(s):  
Changzeng Fan ◽  
Qiang Wang ◽  
Lixiang Li ◽  
Suhong Zhang ◽  
Yan Zhu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Chemical Bond ◽  
Density Functional ◽  
Functional Theory ◽  
Zinc Blende ◽  
Bond Method

First-Principles Study on Initial Oxidation of NiAl(110)

2007 ◽  
Vol 546-549 ◽  
pp. 1455-1460 ◽  
Author(s):  
Jun Min Hu ◽  
Jia Xiang Shang ◽  
Yue Zhang ◽  
Chun Gen Zhou ◽  
Hui Bin Xu
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Oxygen Atom ◽  
Chemical Bond ◽  
First Principles ◽  
Density Functional ◽  
Bridge Site ◽  
Initial Oxidation ◽  
Functional Theory ◽  
Oxidation Stage

The oxygen atom adsorption at Al-Al bridge, Ni-Ni bridge, Al top and Ni top site on the NiAl(110) surface by first-principles method within density functional theory has been studied in this paper. It has been found that the preferred adsorption position of the oxygen was at the Al-Al bridge site then the Ni-Ni bridge site. The charge transfer took place obviously between the O atom and the nearest Al atoms, but no charge transferred from the nearest Ni atoms to O atom. For the Al-Al (Ni-Ni) bridge adsorption site, the bond lengths of Al-O and Ni-O were about 1.741 Å (1.700Å) and 2.369Å (2.012Å), respectively, which means that the Al atom is easier to be oxidized than the Ni atom. It is revealed that the Al atom oxidized selectively and the chemical bond formed between the O ion and the nearest Al ions during the initial oxidation stage.

Interaction of Nitric Oxide and Nitric Oxide Dimer with Silver Clusters

2005 ◽  
Vol 1 (4) ◽  
pp. 253-258 ◽  
Author(s):  
V.E. Matulis ◽  
O.A. Ivashkevich ◽  
V.S. Gurin
Keyword(s):  
Nitric Oxide ◽  
Density Functional Theory ◽  
Cluster Model ◽  
Density Functional ◽  
Bond Formation ◽  
Silver Cluster ◽  
Silver Clusters ◽  
Functional Theory ◽  
Nitric Oxide Dimer

Study of interaction of NO and (NO)2 molecules with silver clusters has been carried out using the hybrid method S2LYP based on density functional theory (DFT). The role of cluster charge and site of adsorption on N–O stretch frequency, adsorption energy and geometry has been investigated. Four cluster models of different size have been used for simulation of (NO)2 adsorption on Ag{111} surface. The pronounced effect of N–N bond shortening in comparison with gaseous (NO)2 has been found due to adsorption of (NO)2 on silver cluster. This phenomenon is important as possible pathway of N–N bond formation in catalytic fragmentation of NO molecule. The calculations showed that the silver octamer is the best candidate for simulation of formation and fragmentation of (NO)2 on Ag{111} surface within the cluster model.

Structural and Spectroscopic Properties of Metal Complexes with Ruhemann’s Purple Compounds Calculated Using Density Functional Theory

2019 ◽  
Vol 824 ◽  
pp. 204-211 ◽  
Author(s):  
Malinee Promkatkaew ◽  
Pornthip Boonsri ◽  
Supa Hannongbua
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Metal Complexes ◽  
Density Functional ◽  
Spectroscopic Properties ◽  
Coordination Complexes ◽  
Theoretical Chemistry ◽  
Excitation Spectra ◽  
Functional Theory ◽  
Ruhemann’S Purple

Structural and spectroscopic properties of Ruhemann’s purple (RP) and its transition metal coordination complexes were calculated using theoretical chemistry techniques. The obtained information described RP and its coordination complexes with the transition metal ions [Cr(II), Mn(II), Fe(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II)]. The procedures involved calculations of what are called density functional theory (DFT) and time-dependent DFT (TD-DFT). These methods optimized what is called, in the codes of theoretical chemistry, the hybrid density B3LYP function employing the 6‐311++G(d,p) and LANL2DZ basis sets. The RP geometries, bond lengths, angles, quantum chemical parameters, and excitation spectra indicate that the RP is well able to coordinate with a transition element ion. Then the correlation of these theoretical results with experimental observations provides a detailed description of the structural and spectroscopic properties of RP compounds. The inclusion of solvent effects causes a blue shift in all theoretical excitation spectra. In summary, this work leads to an understanding of the characteristics of transition metal complexes with Ruhemann’s purple. These materials can be applied in forensic chemistry as reagents in developing latent fingerprints.

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