期刊
JOURNAL OF CHEMICAL PHYSICS
卷 138, 期 8, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4792501
关键词
-
资金
- National Science Foundation [DMR-0904034]
- National Natural Science Foundation of China [20873117]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [904034] Funding Source: National Science Foundation
Photoelectron spectroscopy and density-functional theory are combined to investigate the electronic and structural properties of a series of B-Au alloy clusters: (BAun-)-Au-6 and B6Aun (n = 1-3). Rich spectral features are observed for each species, and vibrational structures are resolved for numerous detachment transitions of B6Au- and B6Au2-. Electron affinities of B6Aun (n = 1-3) are evaluated to be 2.70 +/- 0.03, 2.91 +/- 0.02, and 3.21 +/- 0.05 eV, respectively. Global structural searches are performed for both the anions and their neutrals. The calculated electronic binding energies are compared with experimental measurements to establish the anion global-minimum structures and their corresponding neutral states. The ground-state structures of these clusters are shown to be planar or quasi-planar with an elongated B-6 core, to which the first and second Au atoms are bonded terminally and the third Au in a bridging position. All three anion clusters are p antiaromatic. Natural bond orbital analyses show that the B-Au bonding is highly covalent, providing new examples for the Au/H analogy in Au alloy clusters. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4792501]
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据