Theoretical studies of nickel clusters and chemisorption of hydrogen
摘要：
First principles calculations of high- and low-symmetry clusters (up to Ni/sub 87/) are reported. Macroscopic properties (ionization potential (IP), electron affinity (EA), and bandwidth) are not sensitive to cluster symmetry and, except for EA, are converged to bulk values by Ni/sub 87/. Even for Ni/sub 87/ the EA is over 2.5 eV smaller than the IP; the origin of this effect is discussed. The chemisorption of hydrogen is considered on the low-symmetry clusters, where it is found that threefold and fourfold sites are most favored with bond energies of approx.3 eV for both types of sites. Geometries are not cluster sensitive with R (NiH) values of 1.57, 1.62, and 1.78 A for twofold, threefold, and fourfold sites, respectively. Vibrational frequencies for these sites are 1420, 1212, and 592 cm/sup -1/, respectively.
展开
关键词：
Theoretical or Mathematical/ chemisorption hydrogen metal clusters nickel/ ionization potential electron affinity bandwidth cluster symmetry Ni clusters chemisorption of H 2/ A6845B Sorption equilibrium at solid-fluid interfaces
DOI：
10.1116/1.570031
被引量：
年份：
1979
AIP Publishing
IEEEXplore
掌桥科研
dx.doi.org
AIP
查看更多
adsabs.harvard.edu
ResearchGate
ResearchGate
(全网免费下载)
osti.gov
authors.library.caltech.edu
www.socolar.com
avs.scitation.org
core.ac.uk
en.zl50.com
onacademic.com
core.ac.uk
(全网免费下载)
core.kmi.open.ac.uk
authors.library.caltech.edu
(全网免费下载)
core.kmi.open.ac.uk
(全网免费下载)
mysciencework.com
ResearchGate
(全网免费下载)
core.ac.uk
(全网免费下载)
core.kmi.open.ac.uk
(全网免费下载)
authors.library.caltech.edu
(全网免费下载)
通过文献互助平台发起求助，成功后即可免费获取论文全文。
相似文献
参考文献
引证文献
辅助模式
引用
文献可以批量引用啦~
欢迎点我试用！
