Quantum-Chemical Study of the Diffusion of Hg(0, I, II) into the Ice(Ih)

被引：9

作者：

Asaduzzaman, Abu Md ^{[1
,3
]}

Wang, Feiyue ^{[1
,2
]}

Schreckenbach, Georg ^{[1
]}

机构：

[1] Univ Manitoba, Dept Chem, Winnipeg, MB R3T 2N2, Canada

[2] Univ Manitoba, Ctr Earth Observat Sci, Dept Geog & Environm, Winnipeg, MB R3T 2N2, Canada

[3] Univ Arizona, Lunar & Planetary Lab, Tucson, AZ 85721 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2012年 / 116卷 / 08期

基金：

加拿大自然科学与工程研究理事会;

关键词：

AMMONIA ADSORPTION STATES; AB-INITIO; ULTRASOFT PSEUDOPOTENTIALS; SURFACE; ICE;

D O I：

10.1021/jp212195w

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A quantum-chemical study has been carried out to investigate the diffusion properties of mercury into the ice. The interstitial site for mercury is less stable than the surface site. The diffusion of mercury depends on its charge state. With strong charge, mercury has a smaller ionic radius and thus a lower diffusion barrier. Elemental mercury with its larger atomic radius has a higher diffusion barrier. The diffusion barrier correlates well with the nominal charge state on mercury. The rates of diffusion for the mercury ions (Hg+, Hg2+) are much higher than that of elemental mercury (Hg-0).

引用

页码：5151 / 5154

页数：4

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