Gold--tantalum (1/3) | 12256-55-2

• 分子结构分类: 无机化合物 - 均相金属化合物 - 均相过渡金属化合物
• 英文名称: Gold--tantalum (1/3)
• 英文别名: gold;tantalum
• CAS: 12256-55-2
• 化学式: AuTa₃
• 分子量: 739.81
• InChiKey: RZDQHXVLPYMFLM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.01
• 重原子数：
  4
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  金 、 钽 生成 Gold--tantalum (1/3)
  参考文献：
  名称：

  Electronic structure of Au–Ta alloys:

  摘要：

  Au-Ta alloys with the compositions of AuTa, AuTa, and AuTa,, prepared by quenching from the melt, has been studied with X-ray diffraction, photoelectron spectroscopy (XPS) and X-ray absorption near-edge structure (XANES) measurements. It was found that while AuTa, is a single-phase solid solution, AuTa, and AuTa have mixed phases and that the Au and Ta 4f levels of the alloys shift to higher binding energy, relative to the pure metal, this is accompanied by a narrowing of the Au 5d component of the alloy d-band, which moves away from the Fermi level. This observation is interpreted in terms of a charge compensation model in which Au loses d charge but is overcompensated by s-p charge gain, resulting in a small net charge flow from Ta to Au. The observed Ta 4f binding energy shift is as predicted by electronegativity and indicates charge depletion at the Ta site. The notion of d charge depletion at both Au and Ta sites upon alloying is confirmed independently by XANES measurements which showed that the L-2,L-3 edge whiteline intensity for both Au and Ta increases as they become more dilute in the host, indicating an increase in d hole count. The experimental results compare favorably with a recent linear-augmented Slater-type-orbital (LASTO) calculations. The implications of these results are discussed, (C) 1998 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0921-4526(97)00773-4