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; Nikorn Shinsuphan; Vittaya Amornkitbumrung

doi:10.1016/j.cjche.2018.05.020

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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

Materials and Product Engineering | Updated：2026-01-06

- 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
- 中国化学工程学报（英文版） 2019年27卷第2期页码：476-482
- Affiliations：
  
  1. 2 Nanotec-KKU Center of Excellence on Advanced Nanomaterials for Energy Production and Storage, Khon Kaen University, Khon Kaen,Thailand,40002
  2. 3 Thailand Center of Excellence in Physics (ThEP), Commission on Higher Education,Bangkok,Thailand,10400
- Author bio：
- Funds：
- DOI：10.1016/j.cjche.2018.05.020
  中图分类号：
- 纸质出版：2019
- Accepted：
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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]. 中国化学工程学报（英文版）, 2019,27(2):476-482.

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]. Chin.J.Chem.Eng., 2019, 27(2): 476-482.
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]. 中国化学工程学报（英文版）, 2019,27(2):476-482. DOI： 10.1016/j.cjche.2018.05.020.

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]. Chin.J.Chem.Eng., 2019, 27(2): 476-482. DOI： 10.1016/j.cjche.2018.05.020.

摘要

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

K) on the geometric

electronic

and optical properties of alkali metals substituted into adamantanes. Substituting alkali metal (Li

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.

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