jp062985y_si_001.pdf (703.39 kB)
Density Functional Study of Small Neutral and Charged Silver Cluster Hydrides
journal contribution
posted on 2006-10-12, 00:00 authored by Shuang Zhao, Zhi-Pan Liu, Zhen-Hua Li, Wen-Ning Wang, Kang-Nian FanSmall neutral, anionic, and cationic silver cluster hydrides AgnH and anionic HAgnH (n = 1−7) have been
studied using the PW91PW91 density functional method. It was found that the most stable structure of the
AgnH complex (neutral or charged) does not always come from that of the lowest energy bare silver cluster
plus an attached H atom. Among various possible adsorption sites, the bridge site is energetically preferred
for the cationic and most cases of neutral Agn. For anionic Agn, the top site is preferred for smaller Agn
within n ≤ 4 while the bridge site is preferred for bigger clusters. After binding of the second H atom, the
obtained lowest energy structures HAgnH- are those with two H atoms shared with only one Ag atom in
anionic clusters. Natural bond orbital analysis shows that, irrespective of the charge state, electrons always
transfer from silver atoms to adsorbate. Significant odd−even alternation patterns that hydrogen atoms bind
more strongly with odd-electron bare clusters than with even-electron bare clusters can be observed.