skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Structural and electronic properties of Sb{sub n} (n=2-10) clusters using density-functional theory

Abstract

Using a density-functional calculation within the generalized gradient approximation, we have investigated the structural and electronic properties of antimony clusters. The lowest-energy structures of neutral and anionic Sb{sub n} clusters up to n=10 were determined and compared with those of light-element group-V clusters (As{sub n},P{sub n}). The size dependence of binding energies, gaps between lowest-unoccupied and highest-occupied molecular orbitals, second-order difference of total energies, and adiabatic electron affinities (EAs) of Sb{sub n} clusters were discussed. Even-odd oscillation as well as magic-number behavior at Sb{sub 4} were observed. Qualitative agreement was found between theoretical and experimental EAs.

Authors:
 [1];  [2];  [3];  [4]; ;  [3]
  1. Department of Physics, East China University of Science and Technology, Shanghai 200237 (China)
  2. (China)
  3. National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 224502 (China)
  4. (United States)
Publication Date:
OSTI Identifier:
20786527
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. A; Journal Volume: 72; Journal Issue: 5; Other Information: DOI: 10.1103/PhysRevA.72.053203; (c) 2005 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; AFFINITY; ANTIMONY; APPROXIMATIONS; ATOMIC CLUSTERS; BINDING ENERGY; DENSITY FUNCTIONAL METHOD; MOLECULAR STRUCTURE; OSCILLATIONS

Citation Formats

Zhou Xiaolan, National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 224502, Zhao Jijun, Institute for Shock Physics, Washington State University, Pullman, Washington 99164, Chen Xiaoshuang, and Lu Wei. Structural and electronic properties of Sb{sub n} (n=2-10) clusters using density-functional theory. United States: N. p., 2005. Web. doi:10.1103/PHYSREVA.72.0.
Zhou Xiaolan, National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 224502, Zhao Jijun, Institute for Shock Physics, Washington State University, Pullman, Washington 99164, Chen Xiaoshuang, & Lu Wei. Structural and electronic properties of Sb{sub n} (n=2-10) clusters using density-functional theory. United States. doi:10.1103/PHYSREVA.72.0.
Zhou Xiaolan, National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 224502, Zhao Jijun, Institute for Shock Physics, Washington State University, Pullman, Washington 99164, Chen Xiaoshuang, and Lu Wei. Tue . "Structural and electronic properties of Sb{sub n} (n=2-10) clusters using density-functional theory". United States. doi:10.1103/PHYSREVA.72.0.
@article{osti_20786527,
title = {Structural and electronic properties of Sb{sub n} (n=2-10) clusters using density-functional theory},
author = {Zhou Xiaolan and National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 224502 and Zhao Jijun and Institute for Shock Physics, Washington State University, Pullman, Washington 99164 and Chen Xiaoshuang and Lu Wei},
abstractNote = {Using a density-functional calculation within the generalized gradient approximation, we have investigated the structural and electronic properties of antimony clusters. The lowest-energy structures of neutral and anionic Sb{sub n} clusters up to n=10 were determined and compared with those of light-element group-V clusters (As{sub n},P{sub n}). The size dependence of binding energies, gaps between lowest-unoccupied and highest-occupied molecular orbitals, second-order difference of total energies, and adiabatic electron affinities (EAs) of Sb{sub n} clusters were discussed. Even-odd oscillation as well as magic-number behavior at Sb{sub 4} were observed. Qualitative agreement was found between theoretical and experimental EAs.},
doi = {10.1103/PHYSREVA.72.0},
journal = {Physical Review. A},
number = 5,
volume = 72,
place = {United States},
year = {Tue Nov 15 00:00:00 EST 2005},
month = {Tue Nov 15 00:00:00 EST 2005}
}
  • The structural evolutions and electronic properties of bimetallic Au{sub n–x}Pt{sub x} (n = 2–14; x ⩽ n) clusters are investigated by using the density functional theory (DFT) with the generalized gradient approximation (GGA). The monatomic doping Au{sub n–1}Pt clusters are emphasized and compared with the corresponding pristine Au{sub n} clusters. The results reveal that the planar configurations are favored for both Au{sub n–1}Pt and Au{sub n} clusters with size up to n = 13, and the former often employ the substitution patterns based on the structures of the latter. The most stable clusters are Au{sub 6} and Au{sub 6}Pt, whichmore » adopt regular planar triangle (D{sub 3h}) and hexagon-ring (D{sub 6h}) structures and can be regarded as the preferential building units in designing large clusters. For Pt-rich bimetallic clusters, their structures can be obtained from the substitution of Pt atoms by Au atoms from the Pt{sub n} structures, where Pt atoms assemble together and occupy the center yet Au atoms prefer the apex positions showing a segregation effect. With respect to pristine Au clusters, Au{sub n}Pt clusters exhibit somewhat weaker and less pronounced odd-even oscillations in the highest occupied and lowest unoccupied molecular-orbital gaps (HOMO-LUMO gap), electron affinity (EA), and ionization potential (IP) due to the partially released electron pairing effect. The analyses of electronic structure indicate that Pt atoms in AuPt clusters would delocalize their one 6s and one 5d electrons to contribute the electronic shell closure. The sp-d hybridizations as well as the d-d interactions between the host Au and dopant Pt atoms result in the enhanced stabilities of AuPt clusters.« less
  • The structural and electronic properties of small uranium oxide clusters U{sub n}O{sub m} (n=1-3, m=1-3n) are systematically studied within the screened hybrid density functional theory. It is found that the formation of U–O–U bondings and isolated U–O bonds are energetically more stable than U–U bondings. As a result, no uranium cores are observed. Through fragmentation studies, we find that the U{sub n}O{sub m} clusters with the m/n ratio between 2 and 2.5 are very stable, hinting that UO{sub 2+x} hyperoxides are energetically stable. Electronically, we find that the O-2p states always distribute in the deep energy range, and the U-5fmore » states always distribute at the two sides of the Fermi level. The U-6d states mainly hybridize with the U-5f states in U-rich clusters, while hybridizing with O-2p states in O-rich clusters. Our work is the first one on the screened hybrid density functional theory level studying the atomic and electronic properties of the actinide oxide clusters.« less
  • A density functional theory study of structural, electronical and optical properties of Ca{sub 3}Sb{sub 2} compound in hexagonal and cubic phases is presented. In the exchange–correlation potential, generalized gradient approximation (PBE-GGA) has been used to calculate lattice parameters, bulk modulus, cohesive energy, dielectric function and energy loss spectra. The electronic band structure of this compound has been calculated using the above two approximations as well as another form of PBE-GGA, proposed by Engle and Vosko (EV-GGA). It is found that the hexagonal phase of Ca{sub 3}Sb{sub 2} has an indirect gap in the Γ→N direction; while in the cubic phasemore » there is a direct-gap at the Γ point in the PBE-GGA and EV-GGA. Effects of applying pressure on the band structure of the system studied and optical properties of these systems were calculated. - Graphical abstract: A density functional theory study of structural, electronic and optical properties of Ca{sub 3}Sb{sub 2} compound in hexagonal and cubic phases is presented. Display Omitted - Highlights: • Physical properties of Ca{sub 3}Sb{sub 2} in hexagonal and cubic phases are investigated. • It is found that the hexagonal phase is an indirect gap semiconductor. • Ca{sub 3}Sb{sub 2} is a direct-gap semiconductor at the Γ point in the cubic phase. • By increasing pressure the semiconducting band gap and anti-symmetry gap are decreased.« less
  • The lowest energy structures and electronic properties of Al{sub n}N(n=2-12) clusters were studied using density-functional theory. The equilibrium geometries of Al{sub n}N clusters with up to n=12 were determined from a number of possible structural isomers at each size. The Al{sub 7}N cluster was found be particularly stable with higher binding energy and larger electronic gap. For all the Al{sub n}N clusters studied, we found charge transfers from the Al to N site and co-existence of ionic and covalent bonding characteristics.
  • We report a combined anion photoelectron spectroscopy and density functional theory (DFT) study on a series of iron monoxide clusters, FenO (n=2-6). Well-resolved photoelectron spectra were obtained for FenO- at variable energies, allowing the ground state and numerous low-lying excited states of FenO to be observed.