Effect of the alkali metal (Li, Na, K) substitution on the geometric, electronic and optical properties of the smallest diamondoid: First principles calculations

doi:10.1016/j.cjche.2018.05.020

Chinese Journal of Chemical Engineering ›› 2019, Vol. 27 ›› Issue (2): 476-482.DOI: 10.1016/j.cjche.2018.05.020

• Materials and Product Engineering • 上一篇

Effect of the alkali metal (Li, Na, K) substitution on the geometric, electronic and optical properties of the smallest diamondoid: First principles calculations

Sriprajak Krongsuk^1,2,3, Nikorn Shinsuphan^1,3, Vittaya Amornkitbumrung^1,2,3

1 Department of Physics, Faculty of Science and Integrated Nanotechnology Research Center, Khon Kaen University, Khon Kaen 40002, Thailand;
2 Nanotec-KKU Center of Excellence on Advanced Nanomaterials for Energy Production and Storage, Khon Kaen University, Khon Kaen 40002, Thailand;
3 Thailand Center of Excellence in Physics (ThEP), Commission on Higher Education, Bangkok 10400, Thailand

收稿日期:2018-01-31 修回日期:2018-05-08 出版日期:2019-02-28 发布日期:2019-03-18
通讯作者: Sriprajak Krongsuk

Effect of the alkali metal (Li, Na, K) substitution on the geometric, electronic and optical properties of the smallest diamondoid: First principles calculations

Sriprajak Krongsuk^1,2,3, Nikorn Shinsuphan^1,3, Vittaya Amornkitbumrung^1,2,3

1 Department of Physics, Faculty of Science and Integrated Nanotechnology Research Center, Khon Kaen University, Khon Kaen 40002, Thailand;
2 Nanotec-KKU Center of Excellence on Advanced Nanomaterials for Energy Production and Storage, Khon Kaen University, Khon Kaen 40002, Thailand;
3 Thailand Center of Excellence in Physics (ThEP), Commission on Higher Education, Bangkok 10400, Thailand

Received:2018-01-31 Revised:2018-05-08 Online:2019-02-28 Published:2019-03-18

摘要/Abstract

摘要： In this study we employed the B3LYP/6-311++G(d,p) method combined with the CIS/6-311++G(d,p) calculation to investigate the effects of the type and the number of alkali metal atoms (Li, Na, K) on the geometric, electronic, and optical properties of alkali metals substituted into adamantanes. Substituting alkali metal (Li, Na, K) atoms caused significant changes in the electronic and optical properties of adamantane. The Ad-1Li, Ad-1Na, and Ad-1K structures showed a dramatically decreased energy gap and ionization potential, while adding more alkali metal atoms slightly decreased these properties. Substituting more alkali metals led to a shift in the maximum absorption wavelength from the visible to the infrared region, depending on the type of alkali metal atom substituted. The magnitude of shift occurred in the following order:Li < Na < K. These characteristics suggest the possibility of tunable electronic structures of this material for optoelectronic device applications.

关键词: Functionalization, Electronic structure, Molecular stability, Bathochromic shift, DFT calculations

Abstract: In this study we employed the B3LYP/6-311++G(d,p) method combined with the CIS/6-311++G(d,p) calculation to investigate the effects of the type and the number of alkali metal atoms (Li, Na, K) on the geometric, electronic, and optical properties of alkali metals substituted into adamantanes. Substituting alkali metal (Li, Na, K) atoms caused significant changes in the electronic and optical properties of adamantane. The Ad-1Li, Ad-1Na, and Ad-1K structures showed a dramatically decreased energy gap and ionization potential, while adding more alkali metal atoms slightly decreased these properties. Substituting more alkali metals led to a shift in the maximum absorption wavelength from the visible to the infrared region, depending on the type of alkali metal atom substituted. The magnitude of shift occurred in the following order:Li < Na < K. These characteristics suggest the possibility of tunable electronic structures of this material for optoelectronic device applications.

Key words: Functionalization, Electronic structure, Molecular stability, Bathochromic shift, DFT calculations

Sriprajak Krongsuk, Nikorn Shinsuphan, Vittaya Amornkitbumrung. Effect of the alkali metal (Li, Na, K) substitution on the geometric, electronic and optical properties of the smallest diamondoid: First principles calculations[J]. Chinese Journal of Chemical Engineering, 2019, 27(2): 476-482.

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Effect of the alkali metal (Li, Na, K) substitution on the geometric, electronic and optical properties of the smallest diamondoid: First principles calculations

Effect of the alkali metal (Li, Na, K) substitution on the geometric, electronic and optical properties of the smallest diamondoid: First principles calculations

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