CAJ | 학술논문

为了研究金属掺杂团簇时带隙的变化趋势,本文用Cr, Mo, V, Nb四种元素掺杂( TiO2)3团簇,并用密度泛函理论下的广义梯度近似( GGA)方法计算.不同掺杂位置的结果表明最好的掺杂位置是3-配位的钛位置.所有掺杂后( TiO2)3团簇的HOMO-LUMO带隙都要比未掺杂时要小,对应高能区态密度峰值左移0．1 eV；HOMO的电子云分布主要占据了氧原子的位置,当掺杂团簇被激发时,电子从末端氧原子位置跃迁到掺杂原子.此外,我们进一步的计算表明Cr和Mo是降低( TiO2)3团簇带隙较好的掺杂元素.为了进一步的研究掺杂( TiO2)3团簇的性质以及它在光催化,清洁能源等方面的应用,还需要我们进行实验和理论相结合的研究.
위료연구금속참잡단족시대극적변화추세,본문용Cr, Mo, V, Nb사충원소참잡( TiO2)3단족,병용밀도범함이론하적엄의제도근사( GGA)방법계산.불동참잡위치적결과표명최호적참잡위치시3-배위적태위치.소유참잡후( TiO2)3단족적HOMO-LUMO대극도요비미참잡시요소,대응고능구태밀도봉치좌이0．1 eV；HOMO적전자운분포주요점거료양원자적위치,당참잡단족피격발시,전자종말단양원자위치약천도참잡원자.차외,아문진일보적계산표명Cr화Mo시강저( TiO2)3단족대극교호적참잡원소.위료진일보적연구참잡( TiO2)3단족적성질이급타재광최화,청길능원등방면적응용,환수요아문진행실험화이론상결합적연구.
This paper calculated the X-doped(X=Cr, Mo, V, Nb) titanium dioxide clusters model on the base of the anatase structure, in order to establish a qualitative trend to reduce the band gap by doping transition metals, we used the generalized gradient approximation( GGA) method under density functional theory. Compu-ting tests of different doped positions show that the preferred Cr-, Mo-, V- or Nb-doping site is the 3-fold Ti site on the exterior side. For all the Cr-, Mo-, V- and Nb doped ( TiO2 ) 3 clusters, the HOMO-LUMO energy gaps are lower than that of the undoped one, the corresponding DOS peaks shift to the left side about 0. 1 eV in the high energy region, and the electron density distribution of HOMO orbital mainly occupy the oxy-gen site, with electrons transfer from the terminal suspension oxygen atoms to the doped transition metal atoms when the dopants are excited. Furthermore, our detailed calculations show that Cr- and Mo- are the best dop-ants for reducing the band gap of the ( TiO2 ) 3 clusters. To fully understand the properties of these doped materi-als and consider for applications, such as photocatalysis or clean energy production, further experimental and theoretical investigations are needed.