Structural evolution and electronic properties of neutral and anionic TiASil (A = Sc, Ti; l ≤ 12): relatively stable TiASi4 as a structural unit-Reference-Cited by-同舟云学术

Structural evolution and electronic properties of neutral and anionic TiASi_l (A = Sc, Ti; l ≤ 12): relatively stable TiASi₄ as a structural unit

Author:

Lu Qing-Hua¹²,Lu Jun¹²^ORCID,Li Xiao-Jun³

Affiliation:

1. School of Life Science and Technology, Inner Mongolia University of Science and Technology, Baotou 014010, P. R. China

2. Inner Mongolia Key Laboratory for Biomass-Energy Conversion, Baotou 014010, P. R. China

3. School of Science, Xi’an University of Posts and Telecommunications, Xi’an 710121, Shaanxi, P. R. China

Abstract

Molecular orbitals (MO) and the HOMO–LUMO energy gaps (HLgs) of neutral TiASi4 clusters (A = Sc, Ti).

Funder

Natural Science Foundation of Inner Mongolia

Natural Science Foundation of Shaanxi Province

Inner Mongolia University of Science and Technology

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

Reference69 articles.

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