• Title/Summary/Keyword: (I)DFT

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Theoretical Studies on the Alkylidene Silylenoid H2C = SiLiF and Its Insertion Reaction with R-H (R = F, OH, NH2)

  • Tan, Xiaojun;Wang, Weihua;Li, Ping;Li, Qingyan;Cheng, Lei;Wang, Shufen;Cai, Weiwang;Xing, Jinping
    • Bulletin of the Korean Chemical Society
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    • v.31 no.5
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    • pp.1349-1354
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    • 2010
  • The geometries and isomerization of the alkylidene silylenoid $H_2C$ = SiLiF as well as its insertion reactions with R-H (R = F, OH, $NH_2$) have been systematically investigated at the B3LYP/6-311+$G^*$ level of theory. The potential barriers of the three insertion reactions are 97.5, 103.3, and 126.1 kJ/mol, respectively. Here, all the mechanisms of the three reactions are identical to each other, i.e., an intermediate has been formed first during the insertion reaction. Then, the intermediate could dissociate into the substituted silylene ($H_2C$ = SiHR) and LiF with a barrier corresponding to their respective dissociation energies. Correspondingly, the reaction energies for the three reactions are -36.4, -24.3, and 3.7 kJ/mol, respectively. Compared with the insertion reaction of $H_2C$ = Si: and R-H (R = F, OH and $NH_2$), the introduction of LiF makes the insertion reaction occur more easily. Furthermore, the effects of halogen (F, Cl, Br) substitution and inorganic salts employed on the reaction activity have also been discussed. As a result, the relative reactivity among the three insertion reactions should be as follows: H-F > H-OH > H-$NH_2$.

Design and Implementation Systolic Array FFT Processor Based on Shared Memory (공유 메모리 기반 시스토릭 어레이 FFT 프로세서 설계 및 구현)

  • Jeong, Dongmin;Roh, yunseok;Son, Hanna;Jung, Yongchul;Jung, Yunho
    • Journal of IKEEE
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    • v.24 no.3
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    • pp.797-802
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    • 2020
  • In this paper, we presents the design and implementation results of the FFT processor, which supports 4096 points of operation with less memory by sharing several memory used in the base-4 systolic array FFT processor into one memory. Sharing memory provides the advantage of reducing the area, and also simplifies the flow of data as I/O of the data progresses in one memory. The presented FFT processor was implemented and verified on the FPGA device. The implementation resulted in 51,855 CLB LUTs, 29,712 CLB registers, 8 block RAM tiles and 450 DSPs, and confirmed that the memory area could be reduced by 65% compared to the existing base-4 systolic array structure.

Image Watermarking Robust to Geometrical Attacks based on Normalization using Invariant Centroid (불변의 무게중심을 이용한 영상 정규화에 기반한 기하학적 공격에 강인한 워터마킹)

  • 김범수;최재각
    • Journal of KIISE:Information Networking
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    • v.31 no.3
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    • pp.243-251
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    • 2004
  • This paper proposes a digital image watermarking scheme, which is robust to geometrical attacks. The method improves image normalization-based watermarking (INW) technique that doesn't effectively deal with geometrical attacks with cropping. Image normalization is based on the moments of the image, however, in general, geometrical attacks bring the image boundary cropping and the moments are not preserved original ones. Thereafter the normalized images of before and after are not same form, i.e., the synchronization is lost. To solve the cropping problem of INW, Invariant Centroid (IC) is proposed in this paper. IC is a gravity center of a central area on a gray scale image that is invariant although an image is geometrically attacked and the only central area, which has less cropping possibility by geometrical attacks, is used for normalization. Experimental results show that the IC-based method is especially robust to geometrical attack with cropping.

Beam selection method for millimeter-wave-based uplink hybrid beamforming systems (밀리미터파 기반 상향링크 하이브리드 빔포밍 시스템을 위한 빔선택 방법)

  • Shin, Joon-Woo
    • Journal of Advanced Marine Engineering and Technology
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    • v.40 no.9
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    • pp.818-823
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    • 2016
  • Millimeter wave (mm-wave) communication systems provide high data rates owing to the large bandwidths available at mm-wave frequencies. Recently, analogue and digital combined beamforming, namely "hybrid beamforming" has drawn attentions owing to its ability to realize the required link margins in mm-wave systems. Taking into account the radio frequency (RF) hardware limitations, such as the analogue phase shifter gain constraint and the low resolution of the phase controller, we introduce an uplink hybrid beamforming system that includes discrete Fourier transform (DFT) based "fixed" analogue beamforming. We adopt a zero-forcing (ZF) multiple-input multiple-output (MIMO) equalizer to eliminate the uplink inter-user interferences. Moreover, to improve the sum-rate performances, we propose a transmit beam selection algorithm which makes the uplink effective channels, i.e., the beamformed channels, become near orthogonal. The effectiveness of the proposed beam selection algorithm was verified through numerical simulations.

Electron transport in core-shell type fullerene nanojunction

  • Sergeyev, Daulet;Duisenova, Ainur
    • Advances in nano research
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    • v.12 no.1
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    • pp.25-35
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    • 2022
  • Within the framework of the density functional theory combined with the method of non-equilibrium Green's functions (DFT + NEGF), the features of electron transport in fullerene nanojunctions, which are «core-shell» nanoobjects made of a combination of fullerenes of different diameters C20, C80, C180, placed between gold electrodes (in a nanogap), are studied. Their transmission spectra, the density of state, current-voltage characteristics and differential conductivity are determined. It was shown that in the energy range of -0.45-0.45 eV in the transmission spectrum of the "Au-C180-Au" nanojunction appears a HOMO-LUMO gap with a width of 0.9 eV; when small-sized fullerenes C20, C80 are intercalation into the cavity C180 the gap disappears, and a series of resonant structures are observed on their spectra. It has been established that distinct Coulomb steps appear on the current-voltage characteristics of the "Au-C180-Au" nanojunction, but on the current-voltage characteristics "Au-C80@C180-Au", "Au-(C20@C80)@C180-Au" these step structures are blurred due to a decrease in Coulomb energy. An increase in the number of Coulomb features on the dI/dV spectra of core-shell fullerene nanojunctions was revealed in comparison with nanojunctions based on fullerene C60, which makes it possible to create high-speed single-electron devices on their basis. Models of single-electron transistors (SET) based on fullerene nanojunctions "Au-C180-Au", "Au-C80@C180-Au" and "Au-(C20@C80)@C180-Au" are considered. Their charge stability diagrams are analyzed and it is shown that SET based on C80@C180-, (C20@C80)@C180- nanojunctions is output from the Coulomb blockade mode with the lowest drain-to-source voltage.

Synthesis, Crystal Structure and Theoretical Calculation of a Novel Nickel(II) Complex with Dibromotyrosine and 1,10-Phenanthroline

  • Huang, Guimei;Zhang, Xia;Fan, Yuhua;Bi, Caifeng;Yan, Xingchen;Zhang, Zhongyu;Zhang, Nan
    • Bulletin of the Korean Chemical Society
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    • v.34 no.10
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    • pp.2889-2894
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    • 2013
  • A new complex [$Ni(phen)(C_9H_8Br_2NO_3)_2{\cdot}2CH_3OH{\cdot}2H_2O$] [phen: 1,10-phenanthroline $C_9H_8Br_2NO_3$: 3,5-dibromo-L-tyrosine] was synthesized and characterized by IR, elemental analysis and single crystal X-ray diffraction. X-ray crystallography shows that Ni(II) ion is six-coordinated. The Ni(II) ion coordinates with four nitrogen atoms and two oxygen atoms from three ligands, forming a mononuclear Ni(II) complex. The crystal crystallizes in the Orthorhombic system, space group $P2_12_12$ with a = 12.9546 ${\AA}$, b = 14.9822 ${\AA}$, c = 9.9705 ${\AA}$, V = 1935.2 ${\AA}$, Z = 1, F(000) = 1008, S = 0.969, ${\rho}_{calcd}=1.742g{\cdot}cm^{-3}$, ${\mu}=4.688mm^{-1}$, $R_1$ = 0.0529 and $wR_2$ = 0.0738 for 3424 observed reflections (I > $2{\sigma}(I)$). Theoretical study of the title complex was carried out by density functional theory (DFT) method and the B3LYP method employing the $6-3l+G^*$ basis set. The energy gap between HOMO and LUMO indicates that this complex is prone to interact with DNA. CCDC: 908041.

Eco-Friendly Light Emitting Diodes Based on Graphene Quantum Dots and III-V Colloidal Quantum Dots

  • Lee, Chang-Lyoul
    • Proceedings of the Korean Vacuum Society Conference
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    • 2015.08a
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    • pp.65-65
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    • 2015
  • In this talk, I will introduce two topics. The first topic is the polymer light emitting diodes (PLEDs) using graphene oxide quantum dots as emissive center. More specifically, the energy transfer mechanism as well as the origin of white electroluminescence in the PLED were investigated. The second topic is the facile synthesis of eco-friendly III-V colloidal quantum dots and their application to light emitting diodes. Polymer (organic) light emitting diodes (PLEDs) using quantum dots (QDs) as emissive materials have received much attention as promising components for next-generation displays. Despite their outstanding properties, toxic and hazardous nature of QDs is a serious impediment to their use in future eco-friendly opto-electronic device applications. Owing to the desires to develop new types of nanomaterial without health and environmental effects but with strong opto-electrical properties similar to QDs, graphene quantum dots (GQDs) have attracted great interest as promising luminophores. However, the origin of electroluminescence (EL) from GQDs incorporated PLEDs is unclear. Herein, we synthesized graphene oxide quantum dots (GOQDs) using a modified hydrothermal deoxidization method and characterized the PLED performance using GOQDs blended poly(N-vinyl carbazole) (PVK) as emissive layer. Simple device structure was used to reveal the origin of EL by excluding the contribution of and contamination from other layers. The energy transfer and interaction between the PVK host and GOQDs guest were investigated using steady-state PL, time-correlated single photon counting (TCSPC) and density functional theory (DFT) calculations. Experiments revealed that white EL emission from the PLED originated from the hybridized GOQD-PVK complex emission with the contributions from the individual GOQDs and PVK emissions. (Sci Rep., 5, 11032, 2015). New III-V colloidal quantum dots (CQDs) were synthesized using the hot-injection method and the QD-light emitting diodes (QLEDs) using these CQDs as emissive layer were demonstrated for the first time. The band gaps of the III-V CQDs were varied by varying the metal fraction and by particle size control. The X-ray absorption fine structure (XAFS) results show that the crystal states of the III-V CQDs consist of multi-phase states; multi-peak photoluminescence (PL) resulted from these multi-phase states. Inverted structured QLED shows green EL emission and a maximum luminance of ~45 cd/m2. This result shows that III-V CQDs can be a good substitute for conventional cadmium-containing CQDs in various opto-electronic applications, e.g., eco-friendly displays. (Un-published results).

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Structural Study of Interface Layers in Tetragonal-HfO2/Si using Density Functional Theory (범 밀도함수론을 이용한 정방정계-HfO2/Si의 계면 층 구조 연구)

  • Kim, D.H.;Seo, H.I.;Kim, Y.C.
    • Journal of the Korean Vacuum Society
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    • v.18 no.1
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    • pp.9-14
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    • 2009
  • We calculated tetragonal-$HfO_2$/Si superstructures using density functional theory. When a and b-axes of cubic-$HfO_2$ were increased to be matched with those of Si for epitaxy contact, c-axis was decreased by 2%. Eight models of interface layers were produced by choosing different terminating layers of tetragonal-$HfO_2$ and Si substrate at the interface. It was found that tetragonal-$HfO_2$ $(004)_{1/4}$/Si $(004)_{3/4}$ superstructure was the most favorable and tetragonal-$HfO_2$ (004)$_{1/4}$/Si (002) superstructure was the most unfavorable. In tetragonal-$HfO_2$ $(004)_{1/4}$/Si (002) superstructure, there were two oxygen vacancies in tetragonal-$HfO_2$ as two oxygen atoms were moved to Si substrate located at the interface.

Measurement of the Skin Blood Flow using Cross-Correlation (Cross-Correlation법에 의한 피부 혈류속도 측정)

  • Lee, Jeong-Taek;Im, Chun-Seong;Ryu, Jeom-Su;Lee, Jong-Su;Gong, Seong-Bae;Kim, Yeong-Gil
    • Journal of Biomedical Engineering Research
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    • v.19 no.4
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    • pp.379-384
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    • 1998
  • To measure precisely the blood velocity in the skin microcirculation, we have used time domain correlation (called Cross-Correlation) based on the processing of the backscattered RF signal obtained with a wideband echographic imaging transducer, although it is difficulties of adaptation of the pulsed wave system, because of the data processing in real time and the hardware problem. This dedicated technology based on a 20MHz echographic imaging system has been developed. We present how the experimental data, i.e. the backscattered RF signal, have to be analyzed. After RF lines realignment, stationary echo canceling procedure and correlation level control, a velocity profile has been obtained. In-vitro result show that velocity measurements as low as 0.1mm/sec attainable with a 80${\mu}m$ in axial resolution. We have also validated with in-vivo experimentation on the external ear of a rabbit using B-mode sector scanning image and M-mode image of a custom made 20MHz skin image system. The flow of the "auriculares caudales" vein, a microvessel of 600 m diameter, has been detected and studied. This technique will allow a more precise exploration of circulatory troubles in cutaneous pathologies.

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