excess electron traps;
ab initio;
extended molecular surfaces;
vertical detachment energy;
water trimer;
charge pockets;
D O I:
10.1142/S0219633607003222
中图分类号:
O6 [化学];
学科分类号:
0703 ;
摘要:
In this paper, we explore the possibility of a small water cluster composed of three water molecules in forming stable dipole-bound anions with molecular surfaces. Our recent results show that charge pockets on surfaces can form by which OH groups situated on one side of the surface (that create hydrogen bonded networks) coupled to the hydrogen atoms on the opposite side of a surface can form positive charge pockets that attracts negative charge. These charge pockets from the molecular surfaces can align with the dipole moment generated by the small (H2O)(3) cluster to increase the stability of the resulting dipole-bound anion.
机构:
Univ Tokyo, Dept Basic Sci, Grad Sch Arts & Sci, Meguro Ku, Tokyo 1538902, JapanUniv Tokyo, Dept Basic Sci, Grad Sch Arts & Sci, Meguro Ku, Tokyo 1538902, Japan
Muraoka, Azusa
Inokuchi, Yoshiya
论文数: 0引用数: 0
h-index: 0
机构:
Univ Tokyo, Dept Basic Sci, Grad Sch Arts & Sci, Meguro Ku, Tokyo 1538902, JapanUniv Tokyo, Dept Basic Sci, Grad Sch Arts & Sci, Meguro Ku, Tokyo 1538902, Japan
Inokuchi, Yoshiya
Hammer, Nathan I.
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h-index: 0
机构:
Yale Univ, Sterling Chem Lab, New Haven, CT 06520 USAUniv Tokyo, Dept Basic Sci, Grad Sch Arts & Sci, Meguro Ku, Tokyo 1538902, Japan
Hammer, Nathan I.
Shin, Joong-Won
论文数: 0引用数: 0
h-index: 0
机构:
Yale Univ, Sterling Chem Lab, New Haven, CT 06520 USAUniv Tokyo, Dept Basic Sci, Grad Sch Arts & Sci, Meguro Ku, Tokyo 1538902, Japan
Shin, Joong-Won
Johnson, Mark A.
论文数: 0引用数: 0
h-index: 0
机构:
Yale Univ, Sterling Chem Lab, New Haven, CT 06520 USAUniv Tokyo, Dept Basic Sci, Grad Sch Arts & Sci, Meguro Ku, Tokyo 1538902, Japan
Johnson, Mark A.
Nagata, Takashi
论文数: 0引用数: 0
h-index: 0
机构:
Univ Tokyo, Dept Basic Sci, Grad Sch Arts & Sci, Meguro Ku, Tokyo 1538902, JapanUniv Tokyo, Dept Basic Sci, Grad Sch Arts & Sci, Meguro Ku, Tokyo 1538902, Japan
Nagata, Takashi
JOURNAL OF PHYSICAL CHEMISTRY A,
2009,
113
(31):
: 8942
-
8948