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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 620Computational Studies of Electronic Structures and...

Computational Studies of Electronic Structures and Hyperfine Interactions of Muonium in Tetraphenylgermane

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Abstract:

The equilibrium structure of muoniatedtetraphenylgermane (GePh₄Mu) was studied using the first principle Density Functional Theory (DFT) method. Three muonium (Mu) trapping sites were considered, namely ortho, meta, and para positions on one of the phenyl rings. Geometry optimization procedure was utilized to determine the local energy minimum for all the systems. The total energies corresponding to Mu at the three positions are very similar to each other. For the meta case, the corresponding energy is higher than the other two sites by only about 0.03 eV. The hyperfine parameters of Mu were also calculated. The Mu isotropic hyperfine coupling constants were found to be 441.85 MHz, 449.80 MHz, and 439.01 MHz for the ortho, meta, and para cases, respectively. The anisotropic value was calculated to be very small.

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Periodical:

Advanced Materials Research (Volume 620)

Pages:

418-423

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.620.418

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Online since:

December 2012

Authors:

Pek Lan Toh, Shukri Sulaiman, Mohamed Ismail Mohamed-Ibrahim

Keywords:

Density Function Theory (DFT), Hyperfine Interactions, Muonium, Tetraphenylgermane

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© 2013 Trans Tech Publications Ltd. All Rights Reserved

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