Solid C36 as hexaclathrate form of carbon

نویسندگان

  • Madhu Menon
  • Ernst Richter
  • Leonid Chernozatonskii
چکیده

The structure and stability of the newly synthesized C36 solid is investigated using a generalized tightbinding molecular-dynamics method. Symmetry and electronic structure analysis point to a new form of carbon clathrate containing C36 fullerenes as building blocks. All of its atoms have sp 3 bonding and the structure has exact D6h symmetry. This is consistent with the electron-diffraction pattern of the new solid.

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Electron - Phonon Interactions in Solid C

Among the experimentally observed structures of molecular C36, our calculations show that the structure with D6h symmetry is one of the two most energetically favorable. Based on this result and the fact that D6h is conducive to forming a periodic system, we propose a new solid phase of carbon using C36 fullerenes as a basis. Full structural relaxations and electronic density of states are eval...

متن کامل

Solid C36 : Crystal structures, formation, and effects of doping

We employ plane-wave pseudopotential density functional calculations to show that the lowest energy D6h C36 crystal is a highly bonded network of hexagonal planes of C36 units with AB stacking. This crystal is significantly more dense and lower in energy than previously proposed structures. We demonstrate that Na is the largest alkali atom that can be intercalated into the crystal structure wit...

متن کامل

Structure and stability of solid C36

Structure and stability of synthesized C36 solid @C. Piskoti, J. Yarger, and A. Zettl, Nature ~London! 393, 771 ~1998!# is investigated using a generalized tight-binding molecular-dynamics method. Out of the many solid forms considered, the most stable structure consists of a polymeric phase of C36 with mixed sp 2 and sp bonding for the atoms. The cross-linking is found to be across the hexagon...

متن کامل

Aromaticity and hydrogenation patterns in highly strained fullerenes

Gradient corrected density functional theory is applied to evaluate the structure and energetics of hydrogenation patterns in the C36 molecule and its component fragments. Overall strain and resonance energies for these compounds are determined using homodesmotic reactions that connect C36 and its constituent chemical components to simpler nonaromatic, unstrained compounds. Our calculations ind...

متن کامل

Comparison of two methods of carbon nanotube synthesis: CVD and supercritical process (A review)

A carbon nanotube (CNT) is a miniature cylindrical carbon structure that has hexagonalgraphite molecules attached at the edges. Nanotubes look like a powder or black soot, but they'reactually rolled-up sheets of graphene that form hollow strands with walls that are only one atom thick.Carbon nanotube has been one of the most actively explored materials in recent year(s) due to...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2000