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cond-mat.mtrl-sci2002★ 129 cited
"Madelung model" prediction for dependence of lattice parameter on nanocrystal size
Vasili Perebeinos, Siu-Wai Chan, Feng Zhang
The competition between the long range Coulomb attractive and the short range repulsive interaction in ionic nanocrystals creates an effective negative pressure, which causes the l…
cond-mat2002★ 19 cited
Jahn-Teller instability in C6H6+ and C6H6- revisited
Vasili Perebeinos, Philip B. Allen, Mark Pederson
The benzene cation (C6H6+) has a doublet (e_{1g}) ground state in hexagonal ring (D_{6h}) geometry. Therefore a Jahn-Teller (JT) distortion will lower the energy. The present theor…