18 citations · 18 across the 4 of their papers we have counts for
5 papers
Structures and stability of the Cu cluster at finite temperature
César Castillo-Quevedo, Edgar Paredes-Sotelo, Carlos Emiliano Buelna-García +12
The UV-visible and IR properties of the Cu nanocluster depend to a great extent on the temperature. Density functional theory and nanothermodynamics can be combined to compu…
Relative abundances and enantiomerization energy of the chiral Cu cluster at finite temperature
Cesar Castillo-Quevedo, Carlos Emiliano Buelna-Garcia, Edgar Paredes-Sotelo +8
This study reports the lowest energy structure of bare Cu nanoclusters as a pair of enantiomers for temperatures ranging from 20 to 1200 K. Moreover, we compute the enantiom…
Exploration of potential and free energy surfaces of the neutral BeB chiral clusters and their stabilities at finite temperatures
Carlos Emiliano Buelna-Garcia, Cesar Castillo-Quevedo, Eduardo Robles-Chaparro +10
The lowest-energy structure, distribution of isomers, and their molecular properties depend significantly on the geometry and temperature. The total energy computations under DFT m…
Exploration of free energy surface and thermal effects on relative population and infrared spectrum of the BeB fluxional cluster
Carlos Emiliano Buelna-Garcia, Cesar Castillo-Quevedo, Jesus Manuel Quiroz-Castillo +5
The starting point to understanding cluster properties is the putative global minimum and all the nearby local energy minima; however, locating them is computationally expensive an…
Cu-Doped KCl folded and unfolded band structure and optical properties studied by DFT calculations
Jose Luis Cabellos, Cesar Castillo-Quevedo, Raul Aceves +2
We computed the optical properties and the folded and unfolded band structure of Cu-doped KCl crystals. The calculations use the plane-wave pseudo-potential approach implemented in…