Adsorption of Polar Molecules on Rb/Sr@C60. A Theoretical Analysis

被引：1

作者：

Chang, Chia M. ^{[1
]}

Jalbout, A. F. ^{[2
]}

机构：

[1] Natl Chung Hsing Univ, Dept Soil & Environm Sci, Res Ctr Remediat Soil & Ground Water Pollut, Taichung 402, Taiwan

[2] Univ Sonora, Dept Invest Fis, Hermosillo 83000, Sonora, Mexico

来源：

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE | 2009年 / 6卷 / 07期

关键词：

Fullerene; Polar Molecule Interactions; Density Functional Theory (DFT); Absorption; ELECTRONIC-STRUCTURES; CHARGE-TRANSFER; C-60; FULLERENE; BUFFER;

D O I：

10.1166/jctn.2009.1198

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The present investigation reports on the interaction of Rb/Sr@C-60 with small polar molecules (H2O, CH3OH, HF, NH3) using Density Functional Theory (DFT) calculations. Our calculations show that in all the computed cases the Rb/Sr@C-60 complexes with the molecules are more stable than without internal atoms.

引用

页码：1487 / 1490

页数：4

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