The Infrared spectrum of very large (periodic) systems: global versus fragment strategies—the case of three defects in diamond
Sign Up to like & getrecommendations! Published in 2018 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-018-2380-3
Abstract: The calculation of the full vibrational spectrum (Infrared or Raman) of very large systems (say larger than one thousand atoms) is not only very expensive, but also of relatively low interest, as in many (most… read more here.
Keywords: band; hbox; diamond; fragment ... See more keywords
The characterization of the VN x H y defects in diamond through the infrared vibrational spectrum. A quantum mechanical investigation
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DOI: 10.1016/j.carbon.2018.02.045
Abstract: Abstract The six possible VNxHy defects in diamond (a vacancy surrounded by x = 1 to 3 a vacancy surrounded by x = 1 to 3 nitrogens and y = 1 to 4-x hydrogens) are investigated at the quantum… read more here.
Keywords: characterization defects; vacancy; spectrum; diamond ... See more keywords
The Role of Electrolytes in the Relaxation of Near-Surface Spin Defects in Diamond.
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DOI: 10.1021/acsnano.3c01298
Abstract: Quantum sensing with spin defects in diamond, such as the nitrogen vacancy (NV) center, enables the detection of various chemical species on the nanoscale. Molecules or ions with unpaired electronic spins are typically probed by… read more here.
Keywords: near surface; center; spin; spin defects ... See more keywords