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The obtained structures were refined by structural optimizations and molecular dynamics (MD) simulations.
A diagram for structural optimizations is obtained, by which the optimized Si@void@C NPs are synthesized and found to have improved capacity and capacity retention compared to the unoptimized ones.
All the details of the measurement, crystal data and structure refinement are given in Table 1 ▶. 1 Structural optimizations were performed at the density functional theory (DFT) level with B3LYP/6-311 d,p) hybrid functional, and the locations of the true minima were confirmed by vibrational analysis using GAUSSIAN09 (Frisch et al., 2009 ▶).
Structural optimizations have received great attention from structural engineers.
This specific implementation is straightforward to the programmer and allows user-defined structural optimizations.
The interfacial electron distributions are manifested to underlie the structural optimizations.
Similar(36)
Efficiency of the structural optimization of truss structures would be enhanced.
Structural optimization methods have been recently successfully applied in optimizing dynamical systems and lightweight ma- chines.
This paper presents structural optimization of piezoelectric modal sensors and actuators for plate structures.
Structural optimization looks for the best design of elements involved in a structure.
Structural Optimization 14, 63 69].
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