Electric Field Effects on Neutral Gold Clusters Au2-10: A First-Principles Theoretical Survey of the First- and Second-Order Hyperpolarizabilities
Issue:
Volume 9, Issue 4, August 2021
Pages:
80-96
Received:
28 June 2021
Accepted:
19 July 2021
Published:
29 July 2021
Abstract: Herein we report the density functional theory (DFT) calculations of nonlinear optical (NLO) properties of neutral gold clusters Aun (n=2-10) applying long-range corrected LC-M06L functional and Los-Alamos National Laboratory double-ζ polarized basis set. The effects of the incident frequency on the first and second-order hyperpolarizability together with the influence of the external electric field on the frontier orbitals of neutral gold clusters are investigated. It is found that the application of external electric field can increase or decrease the gap energy of neutral gold clusters depending on the direction and magnitude of the applied field. More importantly, by correctly controlling the direction and magnitude of the external electric field, reactive gold clusters having low gap energies can be achieved. Furthermore, the external electric field has more important effect on the virtual orbitals of gold hexamer and decreases the energy of these orbitals along the directions parallel to the molecular plane, resulting in low-energy excitations. The low-energy excitations are expected to play important role in the high second-order hyperpolarizability and better response to the applied field. The third-order nonlinear (NLO) properties of gold hexamer are also strongly affected by the frequency of the incident light and thus can be tuned using the incident frequency for applications. The present work may propose new strategies for enhancing the nonlinear optical response of neutral gold clusters.
Abstract: Herein we report the density functional theory (DFT) calculations of nonlinear optical (NLO) properties of neutral gold clusters Aun (n=2-10) applying long-range corrected LC-M06L functional and Los-Alamos National Laboratory double-ζ polarized basis set. The effects of the incident frequency on the first and second-order hyperpolarizability togeth...
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Mini Review: Some Peculiarities of Chemical Mesoscopics and This Scientific Trend Development Perspective
Kodolov Vladimir Ivanovitch,
Kodolova-Chukhontzeva Vera Vladimirovna,
Mustakimov Rostislav Valer’evitch
Issue:
Volume 9, Issue 4, August 2021
Pages:
97-104
Received:
5 July 2021
Accepted:
19 July 2021
Published:
26 August 2021
Abstract: In present mini review the definition of new scientific trend “chemical mesoscopics”, which is based on the ideas of the mesoscopic physics (mesoscopics) and also more latest mesoscopic chemistry, is given. This new scientific trend includes quantum notions on mesoparticle reactivity in chemical reactions. In these cases the negative charges quants interactions (interference) are considered as well as the interactions of negative and positive charges (annihilation). The schemes of the chemical bonds formation at the reactions flowing into mesoscopic reactors are presented. The especial attention is devoted to the interactions of metal (Copper, Nickel) carbon mesoparticles with such oxidizers as Ammonium Polyphosphate and Aluminum Oxide. In these reactions it is observed the reduction of Phosphorus and Aluminum, the growth of mesocomposite metal atomic magnetic moment and the simultaneous increasing of spin quantity on the mesocomposite carbon shell. The introduction of “annihilation” notion explains the increasing of magnetic characteristics. The modification of polymeric materials (on example of epoxy resins) by metal carbon mesocomposites is considered. For the mesoparticle (nanostructures) reactivity estimation the proposals are done. These proposals are concluded in the using of Fractal Theory ideas (Kolmogorov – Avrami equations) together with energetic analogs of reactivity theory.
Abstract: In present mini review the definition of new scientific trend “chemical mesoscopics”, which is based on the ideas of the mesoscopic physics (mesoscopics) and also more latest mesoscopic chemistry, is given. This new scientific trend includes quantum notions on mesoparticle reactivity in chemical reactions. In these cases the negative charges quants...
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Inhibition Effect of Different Corrosion Inhibitors on Steel Bars Corrosion and Improvement Effect After Double Doped
Minghui Jiang,
Meiyan Hang,
Yubing Yang,
Teng Cheng,
Hao Wang,
Gangming Zhou
Issue:
Volume 9, Issue 4, August 2021
Pages:
105-112
Received:
12 August 2021
Accepted:
26 August 2021
Published:
31 August 2021
Abstract: Reinforced concrete structures are easily corroded in the Salt Lake areas of China, especially in harsh environmental circumstance, such as freezing-thawing cycles, wetting-dry, et al, thus causing a lot of damage problems (concrete deterioration and steel bars corrosion). This research investigation was a research study which was to solve the corrosion problem of reinforced concrete structures under the chloride environmental circumstance through the electrochemical performance and mechanical properties test of the reinforced mortar specimens, the effect of single or compound doping of two organic and two inorganic corrosion inhibitors to the electrode potential, electrochemical impedance spectroscopy and mechanical properties of the reinforced mortar were investigated. The experimental conclusion demonstrated that the organic or inorganic corrosion inhibitors after single and compound doping showed some degree influence on the electrode potential and mechanical properties of the reinforced mortar specimens. Meanwhile, when the ratio of triethanolamine (TEA):triisopropanolamine (TIPA) was 7:3, sodium monofluorophosphate (MFP):sodium molybdate was 5:5, the compressive strength and flexural strength of mortar after curing for 28 days were greater than 90%, it indicated that these proportions showed the best corrosion resistance performance of steel bars. Therefore, these proportions of corrosion inhibitors could be used in reinforced concrete structures. The significant was that these results could provide theoretical guidance and technical basis for the study of corrosion damage of reinforced concrete structures in the future.
Abstract: Reinforced concrete structures are easily corroded in the Salt Lake areas of China, especially in harsh environmental circumstance, such as freezing-thawing cycles, wetting-dry, et al, thus causing a lot of damage problems (concrete deterioration and steel bars corrosion). This research investigation was a research study which was to solve the corr...
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