기관회원 [로그인]
소속기관에서 받은 아이디, 비밀번호를 입력해 주세요.
개인회원 [로그인]

비회원 구매시 입력하신 핸드폰번호를 입력해 주세요.
본인 인증 후 구매내역을 확인하실 수 있습니다.

회원가입
서지반출
Uptake Effects of Two Electrons for Relative Stability and Atomic Structures of Carbon Cluster Isomers of C20: ab initio Methods
[STEP1]서지반출 형식 선택
파일형식
@
서지도구
SNS
기타
[STEP2]서지반출 정보 선택
  • 제목
  • URL
돌아가기
확인
취소
  • Uptake Effects of Two Electrons for Relative Stability and Atomic Structures of Carbon Cluster Isomers of C20: ab initio Methods
  • Uptake Effects of Two Electrons for Relative Stability and Atomic Structures of Carbon Cluster Isomers of C20: ab initio Methods
저자명
Lee. Wang-Ro,Lee. Chang-Hoon,Kang. Jin-Hee,Park. Sung-Soo,Hwang. Yong-Gyoo,Lee. Kee-Hag
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2009년|30권 2호|pp.445-448 (4 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
PDF텍스트
주제분야
기타
이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
서지반출

기타언어초록

This study examined the effect of the uptake of one and two electrons on the atomic structure of three isomers of $C_{20}$ clusters, namely the ring, bowl (corannulene like), and cage (the smallest fullerene). Geometry optimizations were performed using the hybrid density functional (B3LYP) methods for neutral, singly and doubly charged $C_{20},;{C_{20}}^-,and;{C_{20}}^{2-}$. These results show that the symmetry of the lowest energies for ring and bowl isomers were not changed, whereas the increasing order of energy for the cage (the smallest fullerene) isomers was changed from $D_{2h};<;C_{2h};{leq};C_2;of;C_{20};through;Ci;<;C_{2h};<;C_2;<;D_{2h};of;{C_{20}}^-;to;Ci;<;C_2;<;D_{2h};<;C_{2h};of;{C_{20}}^{2-}$. The reduced symmetry isomers of the cage have comparative energy and the ground state symmetry of the neutral and single and double charged $C_{20}$ decreased with increasing number of electrons taken up in the point of energetics. Interestingly, the difference in energy between the ground state and the next higher energy state of ${C_{20}}^{2-}$ was 3.5kcal/mol, which is the largest energy gap of the neutral, single anion and double anion of the cage isomers examined.