...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >On the structural and electronic properties of hexanuclear vanadium oxide clusters V6On-/0 (n=12-15): Is V6O12 cluster planar or cage-like?
【24h】

On the structural and electronic properties of hexanuclear vanadium oxide clusters V6On-/0 (n=12-15): Is V6O12 cluster planar or cage-like?

机译：关于六核钒氧化物簇V6On- / 0（n = 12-15）的结构和电子性质：V6O12簇是平面的还是笼状的？

获取原文
获取原文并翻译 | 示例
   

获取外文期刊封面封底 >>

       
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Density functional theory (DFT) calculations are carried out to investigate the structural and electronic properties of a series of hexanudear vanadium oxide clusters V6On-/0 (n = 12-15). Generalized Koopmans' theorem is applied to predict the vertical detachment energies (VDEs) and simulate the photoelectron spectra (PES) for V6On- (n = 12-15) clusters. Extensive DFT calculations are performed in search of the lowest-energy structures for both the anions and neutrals. All of these clusters appear to prefer the polyhedral cage structures, in contrast to the planar star-like structures observed in prior model surface studies for the V6O12 cluster. Molecular orbitals are performed to analyze the chemical bonding in the hexanuclear vanadium oxide clusters and provide insights into the sequential oxidation of V6On- (n = 12-15) clusters. The V6On- (n = 12-15) clusters possess well-defined V5+ and V3+ sites, and may serve as molecular models for surface defects. Electron spin density analyses show that the unpaired electrons in V6On- (n = 12-14) clusters are primarily localized on the V3+ sites rather than on the V5+ sites. The difference gas phase versus model surface structures of V6O12 hints the critical roles of cluster-substrate interactions in stabilizing the planar V6O12 cluster on model surfaces. (C) 2014 Elsevier B.V. All rights reserved.
机译：进行密度泛函理论（DFT）计算以研究一系列六核钒氧化物簇V60n- / 0（n = 12-15）的结构和电子性能。应用广义Koopmans定理预测V6On-（n = 12-15）团簇的垂直脱离能（VDE）并模拟光电子能谱（PES）。进行广泛的DFT计算是为了寻找阴离子和中性离子的最低能级结构。与在V6O12簇的先前模型表面研究中观察到的平面星形结构相比，所有这些簇似乎都更喜欢多面体笼状结构。进行分子轨道分析六核钒氧化物簇中的化学键合，并提供对V6On-（n = 12-15）簇的顺序氧化的见解。 V6On-（n = 12-15）簇具有定义明确的V5 +和V3 +位点，可以用作表面缺陷的分子模型。电子自旋密度分析表明，V6On-（n = 12-14）簇中的不成对电子主要位于V3 +位点，而不是V5 +位点。 V6O12的气相与模型表面结构之间的差异暗示了簇-底物相互作用在稳定模型表面上的平面V6O12簇中的关键作用。 （C）2014 Elsevier B.V.保留所有权利。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号