PMID- 34498842
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20210920
IS  - 1520-510X (Electronic)
IS  - 0020-1669 (Linking)
VI  - 60
IP  - 18
DP  - 2021 Sep 20
TI  - Structural Evolution, Electronic Structures, and Vibrational Properties of 
      Anionic LuGe(n) (n = 5-17) Clusters: From Lu-Linked to Lu-Encapsulated 
      Configurations.
PG  - 14446-14456
LID - 10.1021/acs.inorgchem.1c02247 [doi]
AB  - The structural evolution pattern and electronic properties of Lu-doped germanium 
      anion clusters, LuGe(n)(-) (n = 5-17), have been investigated using a global 
      search method combined with a double hybrid density functional theory and by 
      comparing the theoretical PES spectra with the experimental ones. It is found 
      that, for the structural growth patterns, a Lu-linked configuration is preferred 
      for n = 10-14 in which the Lu atom as a linker connects two Ge subclusters and a 
      Lu-encapsulated Ge cage-like motif is preferred for n = 15-17. The simulated PES 
      spectra agree with experimental ones, revealing that the current global minimum 
      structures are the true minima. The properties such as relative stability, charge 
      transfer, highest-energy occupied molecular orbital-lowest-energy unoccupied 
      molecular orbital (HOMO-LUMO) gap, IR, Raman, and ultraviolet-visible (UV-vis) 
      spectra have been evaluated. The results of IR and Raman spectra could provide 
      additional ways to experimentally identify the structure of these clusters. The 
      results of stability, HOMO-LUMO gap, and UV-vis spectra could make the 
      LuGe(16)(-) cluster the most suitable building block for further development as a 
      potential optoelectronic material.
FAU - Yang, Zhaofeng
AU  - Yang Z
AD  - School of Chemical Engineering, Inner Mongolia University of Technology, and 
      Inner Mongolia Key Laboratory of Theoretical and Computational Chemistry 
      Simulation, Hohhot 010051, Peoples Republic of China.
FAU - Cao, Zhenzhu
AU  - Cao Z
AD  - School of Chemical Engineering, Inner Mongolia University of Technology, and 
      Inner Mongolia Key Laboratory of Theoretical and Computational Chemistry 
      Simulation, Hohhot 010051, Peoples Republic of China.
FAU - Rehman, Aziz U
AU  - Rehman AU
AD  - School of Chemical Engineering, Inner Mongolia University of Technology, and 
      Inner Mongolia Key Laboratory of Theoretical and Computational Chemistry 
      Simulation, Hohhot 010051, Peoples Republic of China.
FAU - Yang, Jucai
AU  - Yang J
AUID- ORCID: 0000-0003-4998-0364
AD  - School of Chemical Engineering, Inner Mongolia University of Technology, and 
      Inner Mongolia Key Laboratory of Theoretical and Computational Chemistry 
      Simulation, Hohhot 010051, Peoples Republic of China.
AD  - School of Energy and Power Engineering, Inner Mongolia University of Technology, 
      Hohhot 010051, Peoples Republic of China.
LA  - eng
PT  - Journal Article
DEP - 20210909
PL  - United States
TA  - Inorg Chem
JT  - Inorganic chemistry
JID - 0366543
SB  - IM
EDAT- 2021/09/10 06:00
MHDA- 2021/09/10 06:01
CRDT- 2021/09/09 12:12
PHST- 2021/09/10 06:00 [pubmed]
PHST- 2021/09/10 06:01 [medline]
PHST- 2021/09/09 12:12 [entrez]
AID - 10.1021/acs.inorgchem.1c02247 [doi]
PST - ppublish
SO  - Inorg Chem. 2021 Sep 20;60(18):14446-14456. doi: 10.1021/acs.inorgchem.1c02247. 
      Epub 2021 Sep 9.