巻号一覧
後続誌
28 巻, 3 号
選択された号の論文の11件中1～11を表示しています
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巻頭言
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森川 良忠原稿種別: 巻頭言
2007 年 28 巻 3 号 p. 127
発行日: 2007/01/10
公開日: 2007/04/23
ジャーナル フリーPDF形式でダウンロード (114K)
特集：第一原理計算
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赤木 和人原稿種別: 特集：第一原理計算
2007 年 28 巻 3 号 p. 128
発行日: 2007/01/10
公開日: 2007/04/23
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小林 一昭原稿種別: 特集：第一原理計算
2007 年 28 巻 3 号 p. 129-134
発行日: 2007/03/10
公開日: 2007/04/23
ジャーナル フリーIn this review, we present some relationships between first-principles electronic structure calculations and experiments. Actually, many theoretical and experimental researchers feel an invisible barrier to each other. The purpose of this review is to enhance the understanding each other. We take some examples of the electronic structure calculations and related experiments and discuss this problem.抄録全体を表示PDF形式でダウンロード (269K) -
山内 淳原稿種別: 特集：第一原理計算
2007 年 28 巻 3 号 p. 135-143
発行日: 2007/03/10
公開日: 2007/04/23
ジャーナル フリーNot only limited to the first-principles calculation, but also for all simulations using computers, it must be pointed out that the output results could be calculated even from the wrong input data or/and unphysical models. Therefore it is necessary to check the calculated results carefully. In this paper, the sampled k-point, cutoff energy, and pseudopotentials are briefly explained to understand the calculational conditions systematically. Then calculated examples are shown for some typical models.抄録全体を表示PDF形式でダウンロード (398K) -
吉本 芳英原稿種別: 特集：第一原理計算
2007 年 28 巻 3 号 p. 144-149
発行日: 2007/03/10
公開日: 2007/04/23
ジャーナル フリーStructure optimizations are fundamental techniques in first-principles calculations. From the structure optimization, we can determine a wide range of things, such as lattice constants of crystals, the spacing between a surface atom layer and a subsurface layer, and the adsorption sites of adsorbates. This paper discusses the structure optimization methods and the relating methods. First, the paper discusses the requirement of highly accurate total energies and its effect on the treatment of the calculated total energies. Second, two common algorithms utilizing atomic forces for the structure optimization are introduced. Third, the error in the optimization is discussed. It can be classified into two groups. The first one comes from how the electronic correlation is treated. The second one comes from the numerical convergence of the calculation. Last, as advanced topics, methods for (free) energy barrier are briefly introduced.抄録全体を表示PDF形式でダウンロード (210K) -
中井 浩巳原稿種別: 特集：第一原理計算
2007 年 28 巻 3 号 p. 150-159
発行日: 2007/03/10
公開日: 2007/04/23
ジャーナル フリーRecent trends in quantum chemical calculations for surface-molecule interacting systems are explained mainly by introducing the theoretical studies of our group. This paper first compares the features of quantum chemical calculations based on the molecular orbital (MO) method and the density functional theory (DFT). Next, we illustrate both fundamental and advanced subjects on the modelling of the surface-molecule interacting systems: namely, a cluster model and a periodic model. A novel analytical technique of the quantum chemical calculations, that is, energy density analysis (EDA) is introduced by using several examples.抄録全体を表示PDF形式でダウンロード (1464K) -
赤木 和人原稿種別: 特集：第一原理計算
2007 年 28 巻 3 号 p. 160-163
発行日: 2007/03/10
公開日: 2007/04/23
ジャーナル フリーIn order to help those who want to learn first-principles calculations, specification requirements for a computing machine will be shown and a few of first-principles calculation packages will be introduced.抄録全体を表示PDF形式でダウンロード (175K)
ポピュラーサイエンス
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坂 貞徳原稿種別: ポピュラーサイエンス
2007 年 28 巻 3 号 p. 164-168
発行日: 2007/03/10
公開日: 2007/04/23
ジャーナル フリーX-ray diffraction studies have been carried out on stratum corneum (SC) intensively. The results provide an evidence for the relationship between the microstructure and the characteristic of SC. In this paper, based on the microscopic evidence, we will show first the characteristic of the barrier function of SC, second the relationship between the barrier function and the structure of SC, and third the reconstitution of the damaged SC when it is immersed in a dilute aqueous suspension of mixture of ceramide, cholesterol and fatty acid that are dominant components in the intercellular lipid matrix.抄録全体を表示PDF形式でダウンロード (570K)
連載企画
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内藤 泰久原稿種別: 連載企画
2007 年 28 巻 3 号 p. 169-171
発行日: 2007/03/10
公開日: 2007/04/23
ジャーナル フリーRecently, the miniaturization limits of fabrications have approached the order of molecular size. In order to measure the electric characteristics of a single molecule, it is necessary to fabricate not only the molecular-sized nanogap electrodes but also the stable chemical bonds established from a single molecule to two facing electrodes. In this paper, the author demonstrated a procedure for fabricating molecular-sized nanogap electrodes and a steadiness of the bridge-structure depending on molecular structure of bridge-molecules.抄録全体を表示PDF形式でダウンロード (508K)
談話室
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第 26回表面科学講演大会部会セッション報告 第2回シンポジウム「放射光表面科学の最前線 2」報告尾嶋 正治原稿種別: 談話室
2007 年 28 巻 3 号 p. 172-173
発行日: 2007/03/10
公開日: 2007/04/23
ジャーナル フリーPDF形式でダウンロード (381K)
先端追跡
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原稿種別: 先端追跡
2007 年 28 巻 3 号 p. 174
発行日: 2007/03/10
公開日: 2007/04/23
ジャーナル フリーPDF形式でダウンロード (154K)
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