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Quantum Chemical Studies of Hole Transfer in Liquid Hexane

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  • 量子化学計算を用いた液体ヘキサン中正孔移動の検討
  • リョウシ カガク ケイサン オ モチイタ エキタイ ヘキサン チュウセイコウ イドウ ノ ケントウ

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Abstract

<p>Hole conduction in liquid organic insulator is investigated from an atomistic point of view by means of molecular dynamics simulation, quantum chemical calculation and kinetic Monte Carlo methods. Normal hexane is selected as a typical model system. Despite the small electronic coupling and large reorganization energy compared to those in typical semiconductors, hole mobility in n-hexane is comparable to that in organic amorphous semiconductors owing to the small energetic disorder. Although computed hole mobilities in liquid hexane is several orders of magnitude smaller than experimental electron mobilities, it may be comparable to the mobility of ions.</p>

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