正三角鋸齒狀石墨烯奈米薄片(Triangular zigzag graphene nanoflakes, TZGNFn ,n是每個邊上的苯環數)，其本身具有金屬性與磁性。我們先使用計算軟體Materials Studio Dmol3繪製出TZGNF2與TZGNF4，並讓TZGNFn上的不同位置擔載一顆第一列過渡金屬原子試圖了解其磁性變化還有過渡金屬(Transition Metal, TM)原子與此石墨稀奈米薄片之間的鍵結情況，並與這些過渡金屬吸附在苯環(n=1)做比較。
我們以密度泛函理論(Density functional theory，DFT)進行結構最佳化的計算，比較不同位置擔載過渡金屬原子及不同重態間的能量，並以能量最低即最穩定結構為目標，以此結構之吸附能及平均結合能判斷各個複合團簇的穩定性，賀須菲爾電荷(Hirshfeld Charge, HC)了解團簇裡TM原子的帶電性，梅爾鍵級(Mayer Bond Order，MBO)計算TM與周圍C的鍵結強度。
TM多半吸附在苯環中心，卻傾向吸附在TZGNF2及TZGNF4的邊緣或角落。HC顯示在各種吸附結構中TM皆帶微量正電荷；高自旋重態的自由TM原子在與TZGNFn結合後整體總自旋態也大多降低。由吸附能和平均結合能來看Fe- TZGNF4是以上所有復合系統中結構最穩定的；而各TM和苯環的鍵結總數大致上雖然是最多的，但TM- TZGNF1卻是所有結構中最不穩定的。
Triangular zigzag graphene nanoflakes, TZGNFn(n, the number of peripheral benzene rings), are metallic and magnetic.In this work, the first row transition metal (TM) atoms were placed at different adsorption sites above benzene (n=1), TZGNF2, and TZGNF4 for comparison.The Material Studio Dmol3 software were employed for calculation.
Structural optimizations, energies, the Hirshfeld charges (HC), and the Mayer bond orders (MBO) were carried out and obtained with the density functional theory (DFT).Among different total spin multiplicities, only the lowest-energetic spins were comparied.
Results showed that TM atoms prefer the central bonding to benzene, but tend to adsorb the edges or corners of TZGNF2 and TZGNF4.HC indicate that all TM are slightly positive upon adsorption；multiplicities are also reduced as compored to free TM atoms.
Fe- TZGNF4 is the most stable species among all, TM- TZGNF1 are the most unstable ones, according to the adsorption energies and mean binding energies.
