Computational Surface Science（2）

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  • YUMURA Takashi
    Department of Chemistry and Materials Technology Kyoto Institute of Technology

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Other Title
  • 表面における計算科学（2）
  • 最新表面科学講座(第18講)表面における計算科学(2)密度汎関数法(第一原理計算)
  • サイシン ヒョウメン カガク コウザ(ダイ18コウ)ヒョウメン ニ オケル ケイサン カガク(2)ミツド ハンカンスウホウ(ダイイチ ゲンリ ケイサン)
  • Density Functional Theory Calculations（Ab Initio Calculations）
  • 密度汎関数法（第一原理計算）

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Abstract

In this article, we will look at how ab initio calculations, especially density functional theory (DFT) calculations, include electron correlation effects. Influence of electron correlation on geometrical and electronic structures of materials will be discussed by using a simple molecule. Also we will briefly summarize key parameters affecting the reliability of computations. Based on these computational backgrounds, DFT studies on chemical functionalization of nanotubes will be introduced. The functionalization, on which we will focus, can be distinguished by whether it can form covalent bonds or not, as well as whether functional groups interact with an inner or outer surface of nanotubes. Then, we will look at the recent development of a novel DFT functional, which can accurately model dispersion force operating between a host nanotube and a guest molecule. Finally, we will show the importance of recent computational chemistry in researches dealing in surface science.

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