ELECTRONIC PROPERTIES OF HYDROGEN ADSORPTION ON THE SILICON- SUBSTITUTED C20 FULLERENES: A DENSITY FUNCTIONAL THEORY CALCULATIONS

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NIKMARAM F.R.; NAJAFPOUR JAMSHID

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Journal: JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY Year:2012 | Volume:9 | Issue:2 Page(s): 117-123

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Title

ELECTRONIC PROPERTIES OF HYDROGEN ADSORPTION ON THE SILICON- SUBSTITUTED C20 FULLERENES: A DENSITY FUNCTIONAL THEORY CALCULATIONS

Author(s)

NIKMARAM F.R. | NAJAFPOUR JAMSHID | Issue Writer Certificate

Keywords

C20 FULLERENESQ2

SILICON SUBSTITUTIONQ2

HYDROGEN ADSORPTIONQ2

NBOQ2

QTAIM ANALYSISQ2

Abstract

The B3LYP/6-31++G** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, C20 (cage), C20 (bowl), C19Si (bowl, penta), C19Si (bowl, hexa). The H2 molecule is set as adsorbed in the distance of 3A at vertical position from surface above the pentagonal and hexagonal sites of nanostructures. By comparing of gap energies, electronic chemical potential, hardness and results of QTAIM (Quantum Theory of Atom in Molecules) analysis, the Si atom substitution in hexa twofold position of C20 (bowl) may be suitable for the adsorption of hydrogen molecule.

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APA: Copy

NIKMARAM, F.R., & NAJAFPOUR, JAMSHID. (2012). ELECTRONIC PROPERTIES OF HYDROGEN ADSORPTION ON THE SILICON- SUBSTITUTED C₂₀ FULLERENES: A DENSITY FUNCTIONAL THEORY CALCULATIONS. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 9(2), 117-123. SID. https://sid.ir/paper/207756/en

Vancouver: Copy

NIKMARAM F.R., NAJAFPOUR JAMSHID. ELECTRONIC PROPERTIES OF HYDROGEN ADSORPTION ON THE SILICON- SUBSTITUTED C₂₀ FULLERENES: A DENSITY FUNCTIONAL THEORY CALCULATIONS. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY[Internet]. 2012;9(2):117-123. Available from: https://sid.ir/paper/207756/en

IEEE: Copy

F.R. NIKMARAM, and JAMSHID NAJAFPOUR, “ELECTRONIC PROPERTIES OF HYDROGEN ADSORPTION ON THE SILICON- SUBSTITUTED C₂₀ FULLERENES: A DENSITY FUNCTIONAL THEORY CALCULATIONS,” JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, vol. 9, no. 2, pp. 117–123, 2012, [Online]. Available: https://sid.ir/paper/207756/en

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