Electric Field Influence on CO Clathrate Hydrates

被引：0
|
作者：
Rai, Smita [1 ]
Rai, Dhurba [1 ]
机构：
[1] Sikkim Univ, Dept Phys, Samdur 737102, East Sikkim, India
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2024年 / 128卷 / 44期
关键词：
HOST-GUEST INTERACTION; SILICON; CLUSTERS; HYDROGEN; RELEASE;
D O I：
10.1021/acs.jpca.4c05074
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：
We consider carbon monoxide (CO) confined in the hydrogen-bonded building blocks of sI and sII clathrate hydrates, viz., (512, 51262, 51264) cages, within the density functional theory-based calculations. We study their response to the applied electric fields in terms of changes in the geometrical parameters, dipole moment, HOMO-LUMO gap, and vibrational frequency shift. We examine the stability of CO clathrate hydrate building block cages and identify a possible indication of the field-induced release of CO.
引用
收藏
页码：9596 / 9605
页数：10
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