Stability and Reactivity of $$ {\left({\mathrm{TiO}}_2\right)}_n $$ , n = 1-10, Clusters and Their Interactions With $$ {\mathrm{CO}}_2 $$.

ABSTRACT: Small titanium dioxide clusters TiO2n$$ {\left({\mathrm{TiO}}_2\right)}_n $$ (with n$$ n $$ = 1-10) are promising photocatalysts for CO2$$ {\mathrm{CO}}_2 $$ conversion; however, their size-dependent stability and reactivity are not fully characterized. This study uses density functional theory (M06/def2-TZVP) and global and local reactivity descriptors to identify "magic number" clusters that exhibit high stability. The stability function ( ε3$$ {\varepsilon}^3 $$ ), reveals n$$ n $$ = 2, 4, and 8 as magic numbers. Electrophilicity analysis ( Δω$$ \Delta \omega $$ ) shows moderate electrophilicity for n$$ n $$ = 1-5 and strong electrophilicity for n$$ n $$ = 7-10, while the magic numbers display reduced reactivity. Fukui functions and fractional occupation number-weighted density ( NFOD$$

SUBMITTER: Faria LCS 

PROVIDER: S-EPMC12450047 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature