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Autor:
Aguado, Andres
We present ab initio perturbed ion calculations on the structures and relative stabilities of doubly charged [(NaCl)_m(Na)_2]2+ cluster ions. The obtained stabilities show excellent agreement with experimental abundances obtained from mass spectra. T
Externí odkaz:
http://arxiv.org/abs/physics/0101092
Autor:
Aguado, Andrés
Publikováno v:
J. Chem. Phys. 113 (2000) 8680
A computational study of the doping of alkali halide crystals (AX: A = Na, K; X = Cl, Br) by ns2 cations (Ga+, In+ and Tl+) is presented. Active clusters of increasing size (from 33 to 177 ions) are considered in order to deal with the large scale di
Externí odkaz:
http://arxiv.org/abs/cond-mat/0008438
Autor:
Aguado, Andres
Publikováno v:
Phys. Rev. B, 62 (2000) 13687
The emergence of CsCl bulk structure in (CsCl)nCs+ cluster ions is investigated using a mixed quantum-mechanical/semiempirical theoretical approach. We find that rhombic dodecahedral fragments (with bulk CsCl symmetry) are more stable than rock-salt
Externí odkaz:
http://arxiv.org/abs/physics/0008235
Autor:
Aguado, Andrés
Publikováno v:
Phys. Rev. B, 63 (2001) 115404
The melting-like transition in potasium clusters K_N, with N=20, 55, 92 and 142, is studied by using an orbital-free density-functional constant-energy molecular dynamics simulation method, and compared to previous theoretical results on the melting-
Externí odkaz:
http://arxiv.org/abs/physics/0005053
Autor:
Aguado, Andrés
The melting-like transition in disordered sodium clusters Na_N, with N=92 and 142 is studied by using a first-principles constant-energy molecular dynamics simulation method. Na_142, whose atoms are distributed in two (surface and inner) main shells
Externí odkaz:
http://arxiv.org/abs/physics/0005045
Autor:
Aguado, Andres, Lopez, Jose M.
Publikováno v:
J. Phys. Chem. B, 104 (2000) 8398.
The structures and relative stabilities of doubly-charged nonstoichiometric (CaO)$_n$Ca$^{2+}$ (n=1--29) cluster ions and of neutral stoichiometric (MgO)$_n$ and (CaO)$_n$ (n=3,6,9,12,15,18) clusters are studied through {\em ab initio} Perturbed Ion
Externí odkaz:
http://arxiv.org/abs/physics/0004041
Publikováno v:
Phys. Rev. B, 62 (2000) 3086.
An ab initio study of the doping of alkali halide crystals (AX: A = Li, Na, K, Rb; X = F, Cl, Br, I) by ns2 anions (Ag- and Cu-) is presented. Large active clusters with 179 ions embedded in the surrounding crystalline lattice are considered in order
Externí odkaz:
http://arxiv.org/abs/cond-mat/0003134
The melting-like transition in sodium clusters Na_N, with N=55, 92, and 142 is studied by using constant-energy molecular dynamics simulations. An orbital-free version of the Car-Parrinello technique is used which scales linearly with system size all
Externí odkaz:
http://arxiv.org/abs/physics/9911042
Publikováno v:
J. Phys. Soc. Jpn. 68 (1999) 2829
The band gap energy as well as the possibility of cross luminescence processes in alkaline-earth dihalide crystals have been calculated using the ab initio Perturbed-Ion (PI) model. The gap is calculated in several ways: as a difference between one-e
Externí odkaz:
http://arxiv.org/abs/cond-mat/9901145