HNUE     Email     Quản trị     Liên hệ     Bản đồ      English        
 
Tìm kiếm:
  TRANG CHỦ    TẠP CHÍ   
009bet009game009game

BÀI BÁO 

Số ra Số 6/2018 EN 
Tên bài báo A STUDY OF THE (ZrO2)n (n = 1 ÷ 11) CLUSTERS BY DENSITY FUNCTIONAL THEORY 
Tóm tắt To reveal the origin of the (ZrO2)n (n = 1 ÷ 11) cluster stability and to study the structural trends in the zirconium oxide neutral cluster distribution, (ZrO2)n clusters have been constructed and calculated employing Density Functional Theory (DFT). In this work, we calculate the formation energy, electronic structures, stabilities and Raman spectra for varying isomers of (ZrO2)n clusters. The total binding energy of the cluster (ZrO2)n indicates that energies of stabilization does not decrease monotonically with increasing size and the energies change very slow from n = 5. The results of the calculated Raman spectra of the clusters (ZrO2)n were compared with the experimental data. We also consider anionic clusters and analyze the both the neutral and anionic clusters (ZrO2)n. This calculation results are useful for studies on nanometer-sized photocatalysts 
Tác giả Nguyen Minh Thuy and Nguyen Phuong Lien 
Mã phân loại  
Chuyên ngành
Từ khoá Zirconium, clusters, absorption, Raman frequency, Density functional theory 
Download [download]
  Bản quyền thuộc về Trường Đại học Sư phạm Hà Nội

Email: tapchi@hnue.edu.vn