Journal ArticleDOI
Ab initio molecular dynamics study of antimony clusters
V. Sundararajan,Vijay Kumar +1 more
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In this article, the atomic and electronic structure of SbN (N=2-8 and 12) clusters within the local density approximation and pseudopotential representation of the electron-ion interaction was studied.Abstract:
We present an ab initio molecular dynamics study of the atomic and electronic structure of SbN (N=2–8 and 12) clusters within the local density approximation and pseudopotential representation of the electron–ion interaction. Simulated annealing calculations have been done for 6‐, 7‐, 8‐, and 12‐atom clusters. While for Sb4 a bent rhombus is about 2 eV higher in energy than a regular tetrahedron, we find that it plays an important role in the structure of larger clusters. For Sb8 we obtain two weakly interacting tetrahedra to be of lowest energy. However, this is nearly degenerate with a bent rhombus interacting with a distorted tetrahedron. Further, our calculations suggest a bent rhombus based structure for Sb12 cluster indicating the observation of Sb4n clusters in Sb vapor condensation cell to be due to abundance of Sb4 clusters. A large gap is found to exist between the highest and the next occupied Kohn–Sham eigenvalues of the lowest energy isomers of 3‐, 5‐, and 7‐atom clusters. This is in agreemen...read more
Citations
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Microcanonical thermodynamics and statistical fragmentation of dissipative systems. The topological structure of the N-body phase space
TL;DR: In this article, a review of the microcanonical approach to thermodynamics is presented, with a focus on hot nuclei, hot atomic clusters, and gravitating systems, and their applications in physics.
Journal ArticleDOI
Probing the Electronic Structure and Aromaticity of Pentapnictogen Cluster Anions Pn5- (Pn = P, As, Sb, and Bi) Using Photoelectron Spectroscopy and ab Initio Calculations
TL;DR: In this article, the electronic structure and chemical bonding of the pentapnictogen cluster anions, Pn5- (Pn = P, As, Sb, and Bi), were investigated using both photoelectron spectroscopy and ab initio calculations.
Journal ArticleDOI
A theoretical and experimental study of Sb4O6: vibrational analysis, infrared, and Raman spectra.
TL;DR: The first ab initio theoretical study of tetraantimony hexoxide (Sb4O6) is reported, and correction factors for the calculated vibrational frequencies were determined and compared.
Journal ArticleDOI
Fragmentation phase transition in atomic clusters I
TL;DR: In this article, the authors studied the thermodynamics of microcanonical phase transitions of first and second order in systems which are thermodynamically stable in the sense of van Hove and showed how both kinds of phase transitions can unambiguously be identified in relatively small isolated systems of ∼ 100 atoms.
Journal ArticleDOI
Ab Initio Study of the Geometries and Vibrational Properties of the Low-Lying Electronic States of Neutral and Anionic M3 (M = P, As, Sb, and Bi): The Photoelectron Spectroscopy of the Anions
TL;DR: In this paper, the geometries and vibrational properties of the low-lying electronic states of neutral and anionic of M3 (M = P, As, Sb, and Bi) were studied using the coupled-cluster singles, doubles, and noniterative triples (CCSD(T)) method as well as the density functional theory (B3LYP-DFT) method.
References
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Journal ArticleDOI
Boranes and heteroboranes: a paradigm for the electron requirements of clusters?
Journal ArticleDOI
Structure of phosphorus clusters using simulated annealing—P2 to P8
Robert O. Jones,D. Hohl +1 more
TL;DR: In this article, the geometries of low-lying isomers of phosphorus clusters P2 to P8 have been calculated using a density functional (DF) method, combined with molecular dynamics (MD) and simulated annealing techniques.
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Mass spectroscopic investigation of the equilibrium dissociation of gaseous Sb2, Sb3, Sb4, SbP, SbP3, and P2
J. Kordis,K. A. Gingerich +1 more
TL;DR: In this paper, the standard enthalpy changes, Δ H298°(kcal), for the following reactions were determined: Sb4(g)=2Sb2(g) (71.8 ± 1.5), Sb3(g)) =3Sb(g).
Journal ArticleDOI
Structure, growth, and bonding nature of Mg clusters.
TL;DR: Calculations of the charge densities, the p character, and the gap between the highest occupied and the lowest unoccupied states suggest the presence of mixed bonding character in Mg clusters and an oscillatory and slow convergence to bulk metallic behavior.