论文标题
c $ _ {18} $ h和c $ _ {18} $ h $ _2 $分子与原子和分子氢的分子形成
Formation of C$_{18}$H and C$_{18}$H$_2$ molecules by low energy irradiation with atomic and molecular hydrogen
论文作者
论文摘要
我们通过在0.5-25 ev的范围内，用原子和分子氢以原子氢和分子氢来照射Cyclo [$ 18 $]碳分子，研究C $ _ {18} $ h和c $ _ {18} $ h $ _2 $。我们利用密度功能的紧密结合方法来执行分子动力学模拟，以模仿与原子或分子氢相撞时碳环的相互作用。从我们的结果来看，C $ _ {18} $ h分子的形成很可能会在H原子以$ E <10 $ eV的辐射和h $ _2 $ _2 $分子的辐射后发生，$ 2 <e <15 $ ev ev of Mass Energy中心。 C $ _ {18} $ H $ _2 $分子的形成仅在$ e = 2 $ eV处观察到。我们的结果表明，与分子氢气大气相比，氢的吸收在原子上更容易发生。因此，我们发现，对于$ e <5 $ eV的原子弹丸的物理吸收概率可达到80 \％，但对于分子弹丸的可能性最高为10 \％。我们的分析表明，由于氢键引起的碳环的变形会产生从$ sp $到$ sp^2 $杂交的过渡。在生成环中H键附近的位置的碳原子之间的角度不是120 $^o $，而是110 $^o $度。没有观察到C $ _ {18} $环的分子碎片。
We study the formation of C$_{18}$H and C$_{18}$H$_2$ by irradiating a cyclo[$18$]carbon molecule with atomic and molecular hydrogen at impact energy, $E$, in the range of 0.5-25 eV. We utilize the density-functional tight-binding method to perform molecular dynamics simulations to emulate the interaction of a carbon ring when colliding with atomic or molecular hydrogen. From our results, the formation of the C$_{18}$H molecules is likely to occur upon irradiating by H atoms at $E < 10$ eV and by H$_2$ molecules at $2 < E < 15$ eV center of mass energy. Formation of C$_{18}$H$_2$ molecules is only observed at around $E = 2$ eV. Our results show that the absorption of hydrogen is more prone in atomic than in molecular hydrogen atmosphere. Thus, we find that the probability of physio-absorption reaches up to 80 \% for atomic projectiles with $E < 5$ eV but only up to 10 \% for the molecular ones. Our analysis shows that the deformation of the carbon ring due to the hydrogen bonding produces transition from $sp$ to $sp^2$ hybridization. The angle between the carbon atoms at the locations near to the H bond in the resulting ring is not 120$^o$ but instead 110$^o$ degrees. No molecular fragmentation of the C$_{18}$ ring is observed.
