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Information × Registration Number 0217U004780, 0115U004421 , R & D reports Title Theoretical investigation of optical and spin properties of paramagnetic color centers in functionalized nanodiamond by quantum chemistry tools popup.stage_title Head Лузанов Анатолий Витальевич, Registration Date 02-03-2017 Organization State Scientific Institution "Institute for Single Crystals" of National Academy of Sciences of Ukraine popup.description2 The ESSA (Excited State Structural Analysis) scheme have been extended upon spin-flip type wavefucntions, namely, SF-CIS ones. Convenient indices are proposed in order to select rapidly localized orbitals or localized electronic excitations in large (hundreds of atoms) nanoparticles. ESSA for TDDFT in case of open shells have been implemented practically into the open-source quantum chemistry program GAMESS US. It is established, that the lowest electron excitations in nanodiamonds are localized mostly (over 70%) at the color centre (at the defect) regardless of the nanoparticle size and its surface functionalization. It is established, that the surface atoms of functional groups (e.g. -OH, -F) take nearly no part (below 9%) in the lowest electron excitations of the nanoparticle. This means, that chemical modification of the nanoparticle surface can be done without breaking the valuable spectral properties of the nanodiamond with a color centre. Product Description popup.authors Жикол О.А. Лузанов А.В. Омельченко І.В. popup.nrat_date 2020-04-02 Close