本研究中，我們以第一原理理論研究了吸附原子在石墨稀表面、石墨稀奈米帶的表面及邊界之幾何結構和電子性質。在不同的金屬或非金屬原子吸附下，改變其吸附位置和濃度探討石墨稀系統的電子性質，如: 產生的能隙大小、載子濃度、電荷密度分佈、吸附能、能帶和態密度上的變化等等，建構出吸附原子與石墨系統之間的各種化學鍵結的圖像。首先我們以 Al 原子吸附於石墨稀表面為主，並比較和鹼金屬及鹵素元素吸附結果的差異。Al 原子能產生與鹼金屬原子相當的自由載子濃度，和鹼金屬一樣，能帶的 Dirac cone 結構幾乎不受影響且呈現紅位移。由能帶和態密度顯示，由Al與鹼金屬原子主導的能帶提供電子轉移到石墨稀上成為自由載子。而鹵素原子則是產生電洞載子，F 呈現與碳原子強烈的共價鍵結，Br 與 Cl 是微弱的鍵結力。在奈米帶系統中，鹼金屬元素置於表面的不同位置並改變濃度，由鹼金屬原子 s軌域與碳的2pz軌域的混成產生的能帶落到費米能以下些許，使奈米帶具金屬性。其外層s軌域價電子轉移到奈米帶上的自由載子與濃度成正比，但與吸附位置無關，對奈米帶的π鍵結幾乎不影響，這也與能帶有一致對應。在手椅狀奈米帶系統中，吸附於邊界上依照系統最低穩定能量會有平面和非平面的結構，這些結構決定於吸附原子的半徑和價電子數，顯示出它們不同的鍵結特性，特別的是氮原子展現出五角形-七邊形的邊界結構並有非常強的 N-C共價鍵結。吸附原子會影響隨寬度而變化的能隙，並改變原有奈米帶的能隙變化趨勢。

The geometric, electronic and magnetic properties are investigated by the first-principles calculations for monolayer graphene and graphene nanoribbon. The critical chemical bondings are identified from the atom-dominated energy bands, the spatial charge distribution, and the orbital-projected density of states. The essential properties are very sensitive to the kind, position, and concentration of adatoms. The single-layer structure might be buckled, distorted or non-hexagonal after the edge passivation/surface adsorption. There exist semiconductors and metals, being determined by the single- or multi-orbital hybridizations in carbon-adatom bonds, the finite-size confinement, and the edge structure. Specially, each alkali adatom can create one conduction electron. This has been examined in detail using the accurate calculations and analyses. The spin arrangements cover the anti-ferromagnetic, ferromagnetic, and non-magnetic configurations.

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Publications
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