The ratio law of the structure evolution and stability for TinOm (n=3-18, m=1-2n) clusters

被引：7

作者：

Du, Hongbo ^{[1
,2
,3
]}

Jia, Yu ^{[2
,3
,4
]}

Niu, Chunyao ^{[2
,3
]}

Hu, Kaige ^{[5
]}

Li, Haifeng ^{[1
]}

Yu, Lingmin ^{[6
]}

机构：

[1] Xian Technol Univ, Sch Sci, Dept Phys, Xian 710032, Shaanxi, Peoples R China

[2] Zhengzhou Univ, Int Lab Quantum Funct Mat, Zhengzhou 450052, Henan, Peoples R China

[3] Zhengzhou Univ, Sch Phys & Engn, Zhengzhou 450052, Henan, Peoples R China

[4] Henan Univ, Sch Phys & Elect, Key Lab Special Funct Mat, Minist Educ, Kaifeng 475001, Peoples R China

[5] Guangdong Univ Technol, Sch Phys & Optoelect Engn, Guangzhou 510006, Guangdong, Peoples R China

[6] Xian Technol Univ, Sch Mat & Chem Engn, Xian 710032, Shaanxi, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2019年 / 731卷

关键词：

Ratio law; Structure evolution; Titanium oxide nanoclusters; TOTAL-ENERGY CALCULATIONS; AB-INITIO; ELECTRONIC-STRUCTURE; QUANTUM DOTS; GAS-PHASE; NANOPARTICLES; (TIO2)(N); ISOMERS; SIZE;

D O I：

10.1016/j.cplett.2019.07.002

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Most theoretical investigations about titanium oxide clusters focus on (TiO2)(n). However, many TinOm clusters with m not equal 2n are produced experimentally. In this work, first-principles calculations are performed to probe the evolution of TinOm clusters. Our investigations show that for n = 3-11, there exist one relatively stable specie; while for n = 12-18, there are two relatively stable species: Ti-rich and O-rich species. HOMO-LOMO calculations show that the gap can be tuned by changing the size and configurations of TinOm clusters. Our investigation provides insights into the evolution of cluster-to-bulk process in titanium oxide.

引用

页数：7

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