First principles investigations of electronic structures and hyperfine interactions of Muonium in tetraphenylsilane / Pek–Lan Toh ... [et al.]

Toh, Pek–Lan and Sulaiman, Shukri and Mohamed–Ibrahim, Mohamed Ismail and Jayasooriya, Upali A. (2012) First principles investigations of electronic structures and hyperfine interactions of Muonium in tetraphenylsilane / Pek–Lan Toh ... [et al.]. In: 1st International Conference on Innovation and Technology for Sustainable Built Environment 2012 (ICITSBE 2012), 16-17 April 2012, Universiti Teknologi MARA Cawangan Perak.

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Abstract

In this study, the equilibrium structures of muoniated–tetraphenylsilane (SiPh4–Mu) were stabilized using the
first principle investigations employing the Density Functional Theory (DFT) technique. Three Muonium (Mu)
trapping sites were considered in the investigations, namely ortho, meta, and para positions on one of phenyl
rings. The geometry optimizations for all the systems leading to local energy minima were investigated. The
calculated total energy of all the systems were very similar, with the differences of energy being only 0.04 eV
lower between the para case and the other two cases. With the DFT procedure, the Mu hyperfine interactions were examined. The major contribution to the Mu hyperfine interactions was from isotropic component with the corresponding values of 441.28 MHz, 452.21 MHz, and 453.78 MHz for the ortho, meta, and para cases,
respectively. The anisotropic component was also predicted and it was more and less 6 MHz for all three sites.

Metadata

Item Type: Conference or Workshop Item (Paper)
Creators:
Creators
Email
Toh, Pek–Lan
peklan_toh@yahoo.com.my
Sulaiman, Shukri
UNSPECIFIED
Mohamed–Ibrahim, Mohamed Ismail
UNSPECIFIED
Jayasooriya, Upali A.
UNSPECIFIED
Subjects: Q Science > QC Physics > Atomic physics. Constitution and properties of matter > Quantum theory. Quantum mechanics
Q Science > QC Physics > Atomic physics. Constitution and properties of matter > Quantum theory. Quantum mechanics > Quantum field theory
Q Science > QC Physics > Atomic physics. Constitution and properties of matter > Nanostructures
Divisions: Universiti Teknologi MARA, Perak > Seri Iskandar Campus
Event Title: 1st International Conference on Innovation and Technology for Sustainable Built Environment 2012 (ICITSBE 2012)
Event Dates: 16-17 April 2012
Page Range: pp. 945-948
Item ID: 43456
Uncontrolled Keywords: Density Functional Theory, Tetraphenylsilane, Muonium, Hyperfine Interactions
URI: https://ir.uitm.edu.my/id/eprint/43456

ID Number

43456

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