Structure, stability and bonding of the leapfrog B240,±1,±2
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DOI: 10.1002/jcc.26434
Abstract: Two new structural motifs of the B24 clusters are constructed by use of the leapfrog transformation. The resulting leapfrog B24 has either a bowl shape with a square vacancy or a quasi‐planar 2D close‐packed triangular… read more here.
Keywords: b24; leapfrog b240; bonding leapfrog; stability bonding ... See more keywords
Stability and bonding of carbon(0)‐iron−N2 complexes relevant to nitrogenase co‐factor: EDA‐NOCV analyses
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DOI: 10.1002/jcc.27012
Abstract: The factors/structural features which are responsible for the binding, activation and reduction of N2 to NH3 by FeMoco of nitrogenase have not been completely understood well. Several relevant model complexes by Holland et al. and… read more here.
Keywords: bonding carbon; eda; eda nocv; nocv analyses ... See more keywords
Th doped carbon clusters ThCn (n = 1–7): Stability and bonding natures
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DOI: 10.1016/j.comptc.2019.05.003
Abstract: Abstract The hybrid HF/DFT functionals in conjunction with small-core pseudopotential have been employed to investigate the geometric and electronic structures of small ThCn (n = 1–7) clusters. The fan-type isomers were found to be more stable than… read more here.
Keywords: doped carbon; carbon clusters; stability bonding; stability ... See more keywords