Optical properties of $$\hbox {Ag}_{29}$$(BDT)$$_{12}$$(TPP)$$_4$$ in the VIS and UV and influence of ligand modeling based on real-time electron dynamics
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DOI: 10.1007/s00214-021-02783-4
Abstract: We study the optical properties of the $$\hbox {Ag}_{29}$$ (BDT) $$_{12}$$ (TPP) $$_4$$ cluster, the geometry of which is available from experimental structure determination, by means of Fourier-transformed induced densities from real-time (time evolution) calculations… read more here.
Keywords: time; properties hbox; optical properties; tpp ... See more keywords
Theoretical investigation of structural and electronic properties of $$\hbox {C}_{{20}}\hbox {Li}$$ nanowire
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DOI: 10.1140/epjp/s13360-020-00437-1
Abstract: We investigated electronic and structural properties of $$\hbox {C}_{{20}}\hbox {Li}$$ nanowire by first-principle calculations. The optimum adsorption position of Li on $$\hbox {C}_{{20}}$$ was found to be the bridge position by comparing the total energies… read more here.
Keywords: hbox hbox; theoretical investigation; hbox; properties hbox ... See more keywords