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cond-mat.mtrl-sci2010★ 37 cited
Color centers in NaCl by hybrid functionals
Wei Chen, Christoph Tegenkamp, Herbert Pfnür +1
We present in this work the electronic structure and transition energies (both thermodynamic and optical) of Cl vacancies in NaCl by hybrid density functionals. The underestimated…
cond-mat.mtrl-sci2010★ 16 cited
Anomalous molecular orbital variation upon adsorption on wide band gap insulator
Wei Chen, Christoph Tegenkamp, Herbert Pfnür +1
It is commonly believed that organic molecules are physisorbed on the ideal non-polar surfaces of wide band gap insulators with limited variation of the electronic properties of th…