Related Experiment Video
Updated: Jul 4, 2026
Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Retracted Article: A highest stable cluster Au58 (C 1) re-optimized via a density-functional tight-binding (DFTB)
K Vishwanathan1, M Springborg1
1Physical and Theoretical Chemistry, University of Saarland 66123 Saarbrücken Germany vishwa_nathan_7@yahoo.com +49-0151-63119680.
Abstract:
The vibrational spectrum ω of a re-optimized neutral gold cluster Au58 has been calculated using a numerical finite-difference approach and the density-functional tight-binding (DFTB) method. We have exactly predicted the vibrational frequency ranging from 3.88 through to 304.49 cm-1 which depends on the size and the arrangement of the atoms in the nanoparticle morphology of the cluster at ΔE = 0. Our investigation has revealed that the vibrational spectrum is strongly influenced by size and structure. It is well known that gold atomic clusters can have planar or hollow cage-like structures due to their relativistic effect. However, in our study, by first principles calculations on a Au58 cluster we have proposed that gold clusters of medium size can form a shell-like structure (skeleton/helmet), this is demonstrated by the remarkable robustness of a double shell structure with a hollow inner shell of about ten atoms. Finally, the structure symmetry (C 1) is confirmed through the cluster size, vibrational spectroscopy, and by studying the effect of temperature on a neutral gold cluster for the first time.
More Related Videos
06:35Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
12:11Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Related Concept Videos
03:02The Aufbau Principle and Hund's Rule
02:42Valence Bond Theory
02:58Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
02:46Electron Configurations
The relative energies of the subshells determine the order in which atomic orbitals are filled (1s, 2s, 2p, 3s, 3p, 4s,...