Comparison of group 14 elements in sp3 and sp2 environment by fragment structure energy analysis

Taiji Nakamura, Tamotsu Uchiyama, Takako Kudo

Research output: Contribution to journalArticlepeer-review


To explore the characteristics of group 14 elements in sp3 and sp2 hybrid environments systematically, the concept of fragment structure energy (FSE) was proposed through ab initio molecular orbital method. A fragment in this study means a building block of molecular structure and the energy of each kind of fragments (FSE) is obtained from the total electronic energy of different size of model compounds by just a simple algebraic method. The model compounds are the hydrogen-terminated diamond and graphene analogs as the typical compounds in the ideal sp3- and sp2-environment, respectively. As a result, the sp3 environment was found to be more stable than the sp2 for all the group 14 elements (C–Pb) in the ideal hybrid environment. Furthermore, a mixing effect of carbon and heavier group 14 elements (E = Si, Ge, Sn, and Pb) was investigated by comparing the E/C-alternately mixed- and the pure FSEs.

Original languageEnglish
Pages (from-to)1817-1825
Number of pages9
JournalJournal of Computational Chemistry
Issue number25
Publication statusPublished - Sept 30 2021
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Computational Mathematics


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