• Title/Summary/Keyword: molecular cluster

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Development of $Blue{\sim}Green$ LEDs by Controlling Te Cluster (Te Cluster 제어에 의한 청${\sim}$녹색 발광다이오드의 개발)

  • Lee, Hong-Chan;Lee, Sang-Tae;Kim, Yoon-Sik
    • Proceedings of the Korean Society of Marine Engineers Conference
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    • 2005.11a
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    • pp.51-52
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    • 2005
  • Optical characteristics of excitonic blue and green emission of Te-doped ZnSSe:Te epitaxial layers, grown by molecular beam epitaxy, were investigated by photoluminescence (PL) measurements. The Te-doped ternary specimen shows strong blue or green emission (at 300K) which is assigned to $Te_1$ or $Te_n$ $(n{\geq}2)$ cluster cluster bound exciton, respectively. Bright green and blue light emitting diodes (LEDs) have been developed using ZnSSe:Te system as an active layer. The green LEDs exhibit a fairly long device lifetime (>2000 h) when operated at 3 $A/cm^2$ under CW condition at room temperature.

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Analytic Solutions of Finite F.C.C. Metal Clusters with Cluster Orbitals

  • Juhyeok Lee;Geun Ha Ryu;Hojing Kim
    • Bulletin of the Korean Chemical Society
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    • v.14 no.1
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    • pp.63-71
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    • 1993
  • By use of cluster orbitals, analytic solutions of finite face-centered cubic clusters are obtained. Taking interactions between up to the second nearest neighbors into account, the forms of all the elements of the Hamiltonian matrix are found explicitly within Huckel approximation. By adopting $D_{2k}$ point group to the cluster, the matrix is simplified. We assume that the cluster orbitals can mix together only when their state indices are indentical. It is then possible to calculate various physical properties of face-centered cubic metal clusters and example are shown for palladium clusters. The results show that density of states and projected density of states are similar, qualitatively, with those obtained by extended Huckel calculation.

Bonding of Electron Deficient Thallium-Metal Cluster Compound

  • Kang, Sung-Kwon
    • Bulletin of the Korean Chemical Society
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    • v.14 no.2
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    • pp.191-195
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    • 1993
  • Molecular orbital calculations at the extended Huckel level have been carried out for an electron deficient cluster, $Tl_3(FeL_3)_2{(FeL_4)_3}^{-3}$, where L=CO or $H^-$. The LUMO, $2a_2$", is destabilized by the secondary interaction of the LUMO with $1a_2$" on $(FeL_3)_2$ fragment. This is one of six skeletal bonding orbitals which are associated with $Tl-FeL_3$ bonds. Overlap population analysis has been applied to account for two kinds of Tl-Fe bonds. Replacement of the terminal $C_{3v}$, $FeL_4$, by the $C_{2v}$, $FeL_4$ units in cluster results in slight energy stabilization of the cluster.

Theoretical molecular aspects of colloidal calcium phosphate in bovine milk (우유 속에 존재하는 칼슘과 인의 복합체에 대한 이론적인 분자학적 특성)

  • Choi, Jong-Woo
    • Korean Journal of Agricultural Science
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    • v.38 no.3
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    • pp.459-464
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    • 2011
  • A simplified model for the colloidal calcium phosphate (CCP) nanocluster was developed from an active role of phosphate in the precipitation of casein (CN)/Ca mixtures and the composition of casein micelles (CM). The possible shape of the CCP nanocluster was selected as a tetrahedron, and we estimated that 4 CN molecules were involved in crosslinking a single CCP nanocluster. Similar values were obtained for the number of CN molecules involved in stabilizing the nanocluster when the number of CNs attached onto each nanocluster surface was deduced from the composition of CM. If one phosphoserine cluster consisted of 3 phosphoserine residues, the theoretical molecular weight and volume for the nanocluster were estimated to be 4,898 g/mol and 2.88 $nm^3$, respectively. It was also shown that the position of Ca present in our model were reasonably located to accommodate the serine phosphate in CN molecule.

Multiscale Modeling of Radiation Damage: Radiation Hardening of Pressure Vessel Steel

  • Kwon Junhyun;Kwon Sang Chul;Hong Jun-Hwa
    • Nuclear Engineering and Technology
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    • v.36 no.3
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    • pp.229-236
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    • 2004
  • Radiation hardening is a multiscale phenomenon involving various processes over a wide range of time and length. We present a multiscale model for estimating the amount of radiation hardening in pressure vessel steel in the environment of a light water reactor. The model comprises two main parts: molecular dynamics (MD) simulation and a point defect cluster (PDC) model. The MD simulation was used to investigate the primary damage caused by displacement cascades. The PDC model mathematically formulates interactions between point defects and their clusters, which explains the evolution of microstructures. We then used a dislocation barrier model to calculate the hardening due to the PDCs. The key input for this multiscale model is a neutron spectrum at the inner surface of reactor pressure vessel steel of the Younggwang Nuclear Power Plant No.5. A combined calculation from the MD simulation and the PDC model provides a convenient tool for estimating the amount of radiation hardening.

A Molecular Dynamics Simulation of Au(001)Surface Reconstruction (MD 모사법에 의한 Au(001)면의 재배열에 관한 연구)

  • 백선목
    • Journal of the Korean Vacuum Society
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    • v.4 no.4
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    • pp.367-372
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    • 1995
  • We investigate the Au(001) surface reconstruction, numerically, by Molecular Dynamics (MD) simulation. We find that the top-most layer of Au(001) surface is reconstructed to a contracted hexagonal face, and relaxed about 0.05$\AA$ upward at room temperature. The contraction ratio with respect to a unreconstructed Au(111) surface is about 3.5%. The hexagonal layer is slightly distorted and buckled. The surface corrugation is found to be about 0.28$\AA$ on average. In our earlier work we have predicted the in-plane orientation of the reconsturcted layer to be either $0^{\circ}$ or $0.7^{\circ}$ depending on the size of the cluster. However, we find only $0.0^{\circ}$ in this simulation because the size of the cluster correspoding to the $0.7^{\circ}$ orientation is larger than the current limitation of MD simulation. These findings are in good agreement with experimental results.

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Structural Insights and Mechanistic Understanding of Iron-Molybdenum Cofactor Biosynthesis by NifB in Nitrogenase Assembly Process

  • Wonchull Kang
    • Molecules and Cells
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    • v.46 no.12
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    • pp.736-742
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    • 2023
  • NifB, a radical S-adenosylmethionine (SAM) enzyme, is pivotal in the biosynthesis of the iron-molybdenum cofactor (FeMo-co), commonly referred to as the M-cluster. This cofactor, located within the active site of nitrogenase, is essential for the conversion of dinitrogen (N2) to NH3. Recognized as the most intricate metallocluster in nature, FeMo-co biosynthesis involves multiple proteins and a sequence of steps. Of particular significance, NifB directs the fusion of two [Fe4S4] clusters to assemble the 8Fe core, while also incorporating an interstitial carbide. Although NifB has been extensively studied, its molecular mechanisms remain elusive. In this review, we explore recent structural analyses of NifB and provide a comprehensive overview of the established catalytic mechanisms. We propose prospective directions for future research, emphasizing the relevance to biochemistry, agriculture, and environmental science. The goal of this review is to lay a solid foundation for future endeavors aimed at elucidating the atomic details of FeMo-co biosynthesis.

Cluster Analysis of 12 Chinese Native Chicken Populations Using Microsatellite Markers

  • Chen, G.H.;Wu, X.S.;Wang, D.Q.;Qin, J.;Wu, S.L.;Zhou, Q.L.;Xie, F.;Cheng, R.;Xu, Q.;Liu, B.;Zhang, X.Y.;Olowofeso, O.
    • Asian-Australasian Journal of Animal Sciences
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    • v.17 no.8
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    • pp.1047-1052
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    • 2004
  • The genomes of Chinese native chicken populations were screened using microsatellites as molecular markers. A total of, 528 individuals comprisede12 Chinese native chicken populations were typed for 7 microsatellite markers covering 5 linkage groups and genetic variations and genetic distances were also determined. In the 7 microsatellite loci, the number of alleles ranged from 2 to 7 per locus and the mean number of alleles was 4.6 per locus. By using fuzzy cluster, 12 Chinese native chicken populations were divided into three clusters. The first cluster comprised Taihe Silkies, Henan Game Chicken, Langshan Chicken, Dagu Chicken, Xiaoshan Chicken, Beijing Fatty Chicken and Luyuan Chicken. The second cluster included Chahua Chicken, Tibetan Chicken, Xianju Chicken and Baier Chicken. Gushi Chicken formed a separate cluster and demonstrated a long distance when comparing with other chicken populations.

Genetic Relationships of Coprinus spp. on the Basis of Sequences in ITS II Region (먹물버섯류(Coprinus spp.)의 ITS II 영역 염기서열에 의한 유연관계 분석)

  • Park, Dong-Suk;Go, Seung-Joo;Kim, Yang-Sup;Seok, Soon-Ja;Song, Jae-Kyeong;Yeo, Yun-Soo;Ryu, Jin-Chang;Sung, Jae-Mo
    • The Korean Journal of Mycology
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    • v.27 no.1 s.88
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    • pp.27-31
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    • 1999
  • The internal transcribed spacer II regions (ITS II) of the ribosomal DNA gene repeat from Coprinus spp. were amplified using polymerase chain reaction (PCR) and sequenced. Sequences from 11 species including Coprinus comatus, C. atramentarius, C. micaceus, C. lagopus, C. cinereus, C. rhizophorus, C. flocculosus, C. radians, and C. echinosporus were compared. The spacer regions of them were $253{\sim}275$ nucleotide in length and partially contained 5.8S and 25S. The reciprocal homologies of each ITS II sequence among these strains were in the range of $50.6{\sim}100%$. According to the analysis of ITS II sequences, Coprinus spp. were classified into three clusters. Cluster I consisted of Coprinus lagopus, C. cinereus, C. echinosporus, C. rhizophorus, C. niveus, and C. atramentarius. Cluster II comprised C. micaceus, C. flocculosus, C. radians, and C. disseminatus. On the other hand C. comatus is in Cluster III even though this species is belonging to the section Coprinus in morphological aspect. These results suggest that Coprinus comatus, which was considered as a type species of the genus Coprinus in morphological classification, gives a doubt of monophyletic evolution and is assumed to be paraphyletic or polyphyletic.

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Isolation and Identification of Streptomyces aburabiensis Producing Cathepsin B Inhibitor (Cathepsin B 저해물질을 생산하는 Streptomyces aburabiensis의 분리 및 동정)

  • 박상진;이현숙;김인섭;김형태;윤성준;이계준
    • YAKHAK HOEJI
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    • v.39 no.3
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    • pp.297-305
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    • 1995
  • The aim of the present study was to develop strains of actinomycetes producing low molecular weight cathepsin B inhibitor. Among 700 isolates from soil samples, a strain of Streptomyces sp. SMF30 producing cathepsin B inhibitor showing specificity and heat stability was selected by an economical and effective screening method. 50 units characteristics for major cluster analysis and 34 units characteristics for minor cluster were tested and the data were analyzed numerically using the TAXON program. The Isolate SMF30 was identified as a strain of Streptomyces aburabiensis

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