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Title

EFFECT OF LI AND LI+ DECORATING IN CIRCUMTRINDENE (C36H12) FRAME TOWARD HYDROGEN ADSORPTION: A THEORETICAL STUDY

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Abstract

 THE HYDROGEN ADSORPTION ON CIRCUMTRINDENE THAT DECORATED WITH LI AND LI+ (IN VARIOUS SITES) HAVE BEEN INVESTIGATED BY USING DFT CALCULATIONS BASED GEN FUNCTIONAL EMPLOYING 6-31G(D) AND LANL2DZ BASIS SETS. ALL STRUCTURES OPTIMIZED AND ELECTRONIC ENERGY OF ALL SYSTEMS REFINED BY M06- 2X/6-311++G(D,P) LEVEL OF THEORY. DECORATING OF CIRCUMTRINDENE BY LI AND LI+ ON TWO FACES AND VARIOUS SITES WERE DONE AND BINDING ENERGY (BE) OF H2 MOLECULE TO DECORATED CIRCUMTRINDENE WAS CALCULATED. RESULTS SHOWED THAT FOR BOTH LI AND LI+ WITH C36H12, CONVEX FACE HAS MORE BE THAN THE CONCAVE FACE. ALSO, DECORATING WITH LI AND LI+ ENHANCES THE BINDING ENERGY OF CIRCUMTRINDENE AND H2 MOLECULE AND SO IT IS AN IDEAL HYDROGEN STORAGE NANOSTRUCTURE AT AMBIENT CONDITIONS....

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    APA: Copy

    Reisi Vanani, Adel, & SHABANI, ZAHRA. (2016). EFFECT OF LI AND LI+ DECORATING IN CIRCUMTRINDENE (C36H12) FRAME TOWARD HYDROGEN ADSORPTION: A THEORETICAL STUDY. IRANIAN PHYSICAL CHEMISTRY CONFERENCE. SID. https://sid.ir/paper/925077/en

    Vancouver: Copy

    Reisi Vanani Adel, SHABANI ZAHRA. EFFECT OF LI AND LI+ DECORATING IN CIRCUMTRINDENE (C36H12) FRAME TOWARD HYDROGEN ADSORPTION: A THEORETICAL STUDY. 2016. Available from: https://sid.ir/paper/925077/en

    IEEE: Copy

    Adel Reisi Vanani, and ZAHRA SHABANI, “EFFECT OF LI AND LI+ DECORATING IN CIRCUMTRINDENE (C36H12) FRAME TOWARD HYDROGEN ADSORPTION: A THEORETICAL STUDY,” presented at the IRANIAN PHYSICAL CHEMISTRY CONFERENCE. 2016, [Online]. Available: https://sid.ir/paper/925077/en

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